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

C22H25N3OS — CID 23914488

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N3OS/c1-4-20(21(26)24-18-11-7-8-14(2)15(18)3)27-22-17(13-23)12-16-9-5-6-10-19(16)25-22/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyHNMWDUJAQWJLHL-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.96
Rot. Bonds5

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

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide (PubChem CID 23914488) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
PubChem CID23914488
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N3OS/c1-4-20(21(26)24-18-11-7-8-14(2)15(18)3)27-22-17(13-23)12-16-9-5-6-10-19(16)25-22/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyHNMWDUJAQWJLHL-UHFFFAOYSA-N
XLogP4.96
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)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
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
CID 23942421
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 23998374
N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23998145
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
CID 23942468
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
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-(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-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 23830300
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
CID 23801561
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide (CID 23914488) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide is CCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The InChIKey is HNMWDUJAQWJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-4-20(21(26)24-18-11-7-8-14(2)15(18)3)27-22-17(13-23)12-16-9-5-6-10-19(16)25-22/h7-8,11-12,20H,4-6,9-10H2,1-3H3,(H,24,26).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide has a molecular weight of 379.53 g/mol, XLogP of 4.96, 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-dimethylphenyl)butanamide is sourced from PubChem (CID 23914488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).