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

C20H21N3O2S — CID 52536684

IUPAC(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)N[C@@H](C)CC#N)[C@H]2c2cccs2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-5-7-15(8-6-13)23-18(24)12-16(19(23)17-4-3-11-26-17)20(25)22-14(2)9-10-21/h3-8,11,14,16,19H,9,12H2,1-2H3,(H,22,25)/t14-,16-,19-/m0/s1
InChIKeyWERIOUVQEWNHMY-QOKNQOGYSA-N
MW367.47 g/mol
LogP3.57
Rot. Bonds5

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

(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 52536684) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID52536684
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)N[C@@H](C)CC#N)[C@H]2c2cccs2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-5-7-15(8-6-13)23-18(24)12-16(19(23)17-4-3-11-26-17)20(25)22-14(2)9-10-21/h3-8,11,14,16,19H,9,12H2,1-2H3,(H,22,25)/t14-,16-,19-/m0/s1
InChIKeyWERIOUVQEWNHMY-QOKNQOGYSA-N
XLogP3.57
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 52536685
(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 52892748
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 9117303
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 2557865
N-(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 42905931
1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55822927
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
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(2-oxo-1H-pyridin-3-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 95139249
1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86974222
1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 56571134

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 52536684) is (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)C[C@H](C(=O)N[C@@H](C)CC#N)[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is WERIOUVQEWNHMY-QOKNQOGYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-5-7-15(8-6-13)23-18(24)12-16(19(23)17-4-3-11-26-17)20(25)22-14(2)9-10-21/h3-8,11,14,16,19H,9,12H2,1-2H3,(H,22,25)/t14-,16-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 52536684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).