1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide

C24H22N2O2S — CID 2975624

IUPAC1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28)
InChIKeyMOQRRTTUQUZKAU-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide

1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide (PubChem CID 2975624) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
PubChem CID2975624
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28)
InChIKeyMOQRRTTUQUZKAU-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide (CID 2975624) is 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is MOQRRTTUQUZKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28).
What are the key properties of 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide?
1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 2975624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).