6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide

C20H19ClN2OS — CID 41377691

IUPAC6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C20H19ClN2OS/c1-13-18(11-15-10-16(21)6-9-19(15)22-13)20(24)23(2)12-14-4-7-17(25-3)8-5-14/h4-11H,12H2,1-3H3
InChIKeyBJYPRHWAGNTVRB-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.19
Rot. Bonds4

About 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide

6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide (PubChem CID 41377691) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide
PubChem CID41377691
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C20H19ClN2OS/c1-13-18(11-15-10-16(21)6-9-19(15)22-13)20(24)23(2)12-14-4-7-17(25-3)8-5-14/h4-11H,12H2,1-3H3
InChIKeyBJYPRHWAGNTVRB-UHFFFAOYSA-N
XLogP5.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 36933832
N-[(1-benzylpyrazol-4-yl)methyl]-6-chloro-N,2-dimethylquinoline-3-carboxamide
CID 33258382
6-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 43036888
6-chloro-N-[(4-fluorophenyl)methyl]-2-methylquinoline-3-carboxamide
CID 41377444
6-methoxy-N,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide
CID 36917170
6-chloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,2-dimethylquinoline-3-carboxamide
CID 55474720
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
N-[(4-chlorophenyl)methyl]-N,2,5-trimethylbenzamide
CID 100542363
N-[(4-chlorophenyl)methyl]-N,2-dimethylbenzamide
CID 43908097
7-methoxy-N,2-dimethyl-N-[(4-methylphenyl)methyl]quinoline-3-carboxamide
CID 18114437
5-chloro-2-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 53016447
5-chloro-N-[(4-chlorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 62177619

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide?
The IUPAC name of 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide (CID 41377691) is 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide is CSc1ccc(CN(C)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1.
What is the InChIKey of 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide?
The InChIKey is BJYPRHWAGNTVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-13-18(11-15-10-16(21)6-9-19(15)22-13)20(24)23(2)12-14-4-7-17(25-3)8-5-14/h4-11H,12H2,1-3H3.
What are the key properties of 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide?
6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide has a molecular weight of 370.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 41377691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).