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

C20H20ClN3OS — CID 23833021

IUPACN-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
SMILESCC1CCc2nc(SCCC(=O)Nc3cccc(Cl)c3)c(C#N)cc2C1
InChIInChI=1S/C20H20ClN3OS/c1-13-5-6-18-14(9-13)10-15(12-22)20(24-18)26-8-7-19(25)23-17-4-2-3-16(21)11-17/h2-4,10-11,13H,5-9H2,1H3,(H,23,25)
InChIKeyAGMRTQQDUBOXQZ-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.85
Rot. Bonds5

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

N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (PubChem CID 23833021) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
PubChem CID23833021
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC NameN-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
SMILESCC1CCc2nc(SCCC(=O)Nc3cccc(Cl)c3)c(C#N)cc2C1
InChIInChI=1S/C20H20ClN3OS/c1-13-5-6-18-14(9-13)10-15(12-22)20(24-18)26-8-7-19(25)23-17-4-2-3-16(21)11-17/h2-4,10-11,13H,5-9H2,1H3,(H,23,25)
InChIKeyAGMRTQQDUBOXQZ-UHFFFAOYSA-N
XLogP4.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861457
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23917268
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 23917358
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23775182
3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23973256
N-(3-chlorophenyl)-3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]propanamide
CID 23775152
N-(3-chloro-4-methylphenyl)-3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23746007
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-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 23833175
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
methyl 2-[3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23917449

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (CID 23833021) is N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is CC1CCc2nc(SCCC(=O)Nc3cccc(Cl)c3)c(C#N)cc2C1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide?
The InChIKey is AGMRTQQDUBOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-13-5-6-18-14(9-13)10-15(12-22)20(24-18)26-8-7-19(25)23-17-4-2-3-16(21)11-17/h2-4,10-11,13H,5-9H2,1H3,(H,23,25).
What are the key properties of N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide?
N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide has a molecular weight of 385.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23833021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).