(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H19ClN2O2S — CID 8502343

IUPAC(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3C)CC2=O)c1
InChIInChI=1S/C19H19ClN2O2S/c1-12-6-7-14(20)9-17(12)21-19(24)13-8-18(23)22(11-13)15-4-3-5-16(10-15)25-2/h3-7,9-10,13H,8,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyNYBWCTKHWVPQQQ-ZDUSSCGKSA-N
MW374.89 g/mol
LogP4.36
Rot. Bonds4

About (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8502343) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID8502343
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3C)CC2=O)c1
InChIInChI=1S/C19H19ClN2O2S/c1-12-6-7-14(20)9-17(12)21-19(24)13-8-18(23)22(11-13)15-4-3-5-16(10-15)25-2/h3-7,9-10,13H,8,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyNYBWCTKHWVPQQQ-ZDUSSCGKSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40986719
(3S)-N-(5-chloro-2-methylphenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058157
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545665
1-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585581
1-(3-chloro-4-methylphenyl)-N-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84987956
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
(3S)-1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 691179
(3R)-1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 691180

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 8502343) is (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3C)CC2=O)c1.
What is the InChIKey of (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NYBWCTKHWVPQQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-12-6-7-14(20)9-17(12)21-19(24)13-8-18(23)22(11-13)15-4-3-5-16(10-15)25-2/h3-7,9-10,13H,8,11H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 374.89 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).