(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

C21H22N4O2S — CID 135996421

IUPAC(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCC[C@@H]3c3ccsc3)c2)n1
InChIInChI=1S/C21H22N4O2S/c1-2-16-12-19(26)24-20(22-16)14-5-3-6-17(11-14)23-21(27)25-9-4-7-18(25)15-8-10-28-13-15/h3,5-6,8,10-13,18H,2,4,7,9H2,1H3,(H,23,27)(H,22,24,26)/t18-/m1/s1
InChIKeyVJGWSLHSHJUTSB-GOSISDBHSA-N
MW394.50 g/mol
LogP4.43
Rot. Bonds4

About (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 135996421) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID135996421
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCC[C@@H]3c3ccsc3)c2)n1
InChIInChI=1S/C21H22N4O2S/c1-2-16-12-19(26)24-20(22-16)14-5-3-6-17(11-14)23-21(27)25-9-4-7-18(25)15-8-10-28-13-15/h3,5-6,8,10-13,18H,2,4,7,9H2,1H3,(H,23,27)(H,22,24,26)/t18-/m1/s1
InChIKeyVJGWSLHSHJUTSB-GOSISDBHSA-N
XLogP4.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 135996421) is (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)N3CCC[C@@H]3c3ccsc3)c2)n1.
What is the InChIKey of (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is VJGWSLHSHJUTSB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-2-16-12-19(26)24-20(22-16)14-5-3-6-17(11-14)23-21(27)25-9-4-7-18(25)15-8-10-28-13-15/h3,5-6,8,10-13,18H,2,4,7,9H2,1H3,(H,23,27)(H,22,24,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135996421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).