2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide

C20H19Cl2N3OS — CID 23942421

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N3OS/c1-2-17(19(26)24-16-9-5-7-14(21)18(16)22)27-20-13(11-23)10-12-6-3-4-8-15(12)25-20/h5,7,9-10,17H,2-4,6,8H2,1H3,(H,24,26)
InChIKeySSMWEXRZDOLSCB-UHFFFAOYSA-N
MW420.37 g/mol
LogP5.65
Rot. Bonds5

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide (PubChem CID 23942421) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
PubChem CID23942421
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H19Cl2N3OS/c1-2-17(19(26)24-16-9-5-7-14(21)18(16)22)27-20-13(11-23)10-12-6-3-4-8-15(12)25-20/h5,7,9-10,17H,2-4,6,8H2,1H3,(H,24,26)
InChIKeySSMWEXRZDOLSCB-UHFFFAOYSA-N
XLogP5.65
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23998145
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23886612
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23914488
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942457
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
CID 23942468
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
CID 23801561
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23801560
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23771561

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide (CID 23942421) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide is CCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide?
The InChIKey is SSMWEXRZDOLSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-2-17(19(26)24-16-9-5-7-14(21)18(16)22)27-20-13(11-23)10-12-6-3-4-8-15(12)25-20/h5,7,9-10,17H,2-4,6,8H2,1H3,(H,24,26).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide has a molecular weight of 420.37 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide is sourced from PubChem (CID 23942421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).