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

C20H21N3O2S — CID 52536685

IUPAC(2R,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-URLQWDBASA-N
MW367.47 g/mol
LogP3.57
Rot. Bonds5

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

(2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 52536685) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID52536685
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2R,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-URLQWDBASA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 52536685) is (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,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 (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is WERIOUVQEWNHMY-URLQWDBASA-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 (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2R,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 (2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 52536685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).