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3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid

3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid

Systemtic Name:3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid
Openeye Name:3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid
CAS Name:3-[[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]-1-oxobutyl]amino]benzoic acid
IUPAC Name:3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid
Traditional Name:3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]butanoylamino]benzoic acid
Formula: C21H21N3O3S
MolecularWeight: 395.47474
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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=NC3=C(CCCC3)C=C2C#N


Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=NC3=C(CCCC3)C=C2C#N


InChI

InChI=1S/C21H21N3O3S/c1-2-18(19(25)23-16-8-5-7-14(11-16)21(26)27)28-20-15(12-22)10-13-6-3-4-9-17(13)24-20/h5,7-8,10-11,18H,2-4,6,9H2,1H3,(H,23,25)(H,26,27)


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