(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C23H20N2O4S — CID 26908261

IUPAC(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-14-4-7-16(8-5-14)25-21(26)12-17(22(25)20-3-2-10-30-20)23(27)24-15-6-9-18-19(11-15)29-13-28-18/h2-11,17,22H,12-13H2,1H3,(H,24,27)/t17-,22-/m0/s1
InChIKeyYYAHCFSZCUMPQE-JTSKRJEESA-N
MW420.49 g/mol
LogP4.52
Rot. Bonds4

About (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 26908261) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID26908261
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H]2c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-14-4-7-16(8-5-14)25-21(26)12-17(22(25)20-3-2-10-30-20)23(27)24-15-6-9-18-19(11-15)29-13-28-18/h2-11,17,22H,12-13H2,1H3,(H,24,27)/t17-,22-/m0/s1
InChIKeyYYAHCFSZCUMPQE-JTSKRJEESA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 9117303
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(2-oxo-1H-pyridin-3-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 95139249
N-(2-methyl-5-methylsulfonylphenyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55380770
N-(4-methoxy-3-pyridinyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86874286
methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55732163
(2S,3R)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 26899622
(2S,3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 26899623
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 46517441
(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 2557865
(2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 52536685
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86892074
(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 30483407

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 26908261) is (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is YYAHCFSZCUMPQE-JTSKRJEESA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-4-7-16(8-5-14)25-21(26)12-17(22(25)20-3-2-10-30-20)23(27)24-15-6-9-18-19(11-15)29-13-28-18/h2-11,17,22H,12-13H2,1H3,(H,24,27)/t17-,22-/m0/s1.
What are the key properties of (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 26908261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).