(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide

C21H21ClN2O2S — CID 7363756

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1cc(C)c2cccc(C)c2n1
InChIInChI=1S/C21H21ClN2O2S/c1-12-6-5-7-16-13(2)10-19(24-20(12)16)27-14(3)21(25)23-17-11-15(22)8-9-18(17)26-4/h5-11,14H,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyOEKFHZPBOJIJKU-AWEZNQCLSA-N
MW400.93 g/mol
LogP5.63
Rot. Bonds5

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide (PubChem CID 7363756) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
PubChem CID7363756
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1cc(C)c2cccc(C)c2n1
InChIInChI=1S/C21H21ClN2O2S/c1-12-6-5-7-16-13(2)10-19(24-20(12)16)27-14(3)21(25)23-17-11-15(22)8-9-18(17)26-4/h5-11,14H,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyOEKFHZPBOJIJKU-AWEZNQCLSA-N
XLogP5.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 46301952
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302000
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8952780
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 9456586
(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7743647
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 46302411
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 42345164
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7743634
2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 4821234
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 46302335

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide (CID 7363756) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1cc(C)c2cccc(C)c2n1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide?
The InChIKey is OEKFHZPBOJIJKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-12-6-5-7-16-13(2)10-19(24-20(12)16)27-14(3)21(25)23-17-11-15(22)8-9-18(17)26-4/h5-11,14H,1-4H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide has a molecular weight of 400.93 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7363756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).