3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide

C20H21N3O2S — CID 21233660

IUPAC3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-17-8-6-16(7-9-17)22-19(24)10-11-26-20-15(13-21)12-14-4-2-3-5-18(14)23-20/h6-9,12H,2-5,10-11H2,1H3,(H,22,24)
InChIKeyPQEABGDFZNNRPJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.96
Rot. Bonds6

About 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide

3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 21233660) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID21233660
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-17-8-6-16(7-9-17)22-19(24)10-11-26-20-15(13-21)12-14-4-2-3-5-18(14)23-20/h6-9,12H,2-5,10-11H2,1H3,(H,22,24)
InChIKeyPQEABGDFZNNRPJ-UHFFFAOYSA-N
XLogP3.96
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
CID 23775278
3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23973256
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
N-(3-chloro-4-methylphenyl)-3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23746007
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23775182
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086238
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-methyl-2-pyridinyl)propanamide
CID 23945302
N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23746155
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 23804271

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 21233660) is 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCSc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is PQEABGDFZNNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-17-8-6-16(7-9-17)22-19(24)10-11-26-20-15(13-21)12-14-4-2-3-5-18(14)23-20/h6-9,12H,2-5,10-11H2,1H3,(H,22,24).
What are the key properties of 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 21233660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).