H74

2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid

Created:	2018-06-11
Last modified:	2024-09-27

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1 entries where H74 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	16

2D diagram of H74

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Chemical Component Summary
Name	2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[(~{R})-2-piperidin-1-ylethoxy-[3-(prop-2-enoylamino)phenyl]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
Formula	C₂₅ H₂₇ N₃ O₄ S
Molecular Weight	465.565
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[C@H](C(=O)Nc4cccc(C(c2cc1c(c(C(=O)O)ccn1)s2)OCCN3CCCCC3)c4)=C
SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc(sc12)[CH](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
SMILES	OpenEye OEToolkits	2.0.6	C=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc(sc12)[C@H](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	C=CC(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
InChI	InChI	1.03	InChI=1S/C25H27N3O4S/c1-2-22(29)27-18-8-6-7-17(15-18)23(32-14-13-28-11-4-3-5-12-28)21-16-20-24(33-21)19(25(30)31)9-10-26-20/h2,6-10,15-16,23H,1,3-5,11-14H2,(H,27,29)(H,30,31)/t23-/m1/s1
InChIKey	InChI	1.03	GFSKHNOSSPZNTP-HSZRJFAPSA-N

Related Resource References

Resource Name	Reference
PubChem	137349490

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