(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C23H21ClN2O2S — CID 2557865

IUPAC(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(Cl)cc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-15-4-10-18(11-5-15)26-21(27)13-19(22(26)20-3-2-12-29-20)23(28)25-14-16-6-8-17(24)9-7-16/h2-12,19,22H,13-14H2,1H3,(H,25,28)/t19-,22-/m0/s1
InChIKeyDJWAHKMPKKTARQ-UGKGYDQZSA-N
MW424.95 g/mol
LogP5.12
Rot. Bonds5

About (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 2557865) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID2557865
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(Cl)cc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-15-4-10-18(11-5-15)26-21(27)13-19(22(26)20-3-2-12-29-20)23(28)25-14-16-6-8-17(24)9-7-16/h2-12,19,22H,13-14H2,1H3,(H,25,28)/t19-,22-/m0/s1
InChIKeyDJWAHKMPKKTARQ-UGKGYDQZSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 2557865) is (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(Cl)cc3)[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is DJWAHKMPKKTARQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-15-4-10-18(11-5-15)26-21(27)13-19(22(26)20-3-2-12-29-20)23(28)25-14-16-6-8-17(24)9-7-16/h2-12,19,22H,13-14H2,1H3,(H,25,28)/t19-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 2557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).