(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

C22H23N5O3S — CID 143338696

IUPAC(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)n1
InChIInChI=1S/C22H23N5O3S/c1-15-13-19(28)25-22(23-15)31-14-20(29)27-12-6-9-18(27)21(30)24-16-7-2-3-8-17(16)26-10-4-5-11-26/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,24,30)(H,23,25,28)/t18-/m0/s1
InChIKeyFGQOZBXCANMISU-SFHVURJKSA-N
MW437.53 g/mol
LogP2.59
Rot. Bonds6

About (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 143338696) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID143338696
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)n1
InChIInChI=1S/C22H23N5O3S/c1-15-13-19(28)25-22(23-15)31-14-20(29)27-12-6-9-18(27)21(30)24-16-7-2-3-8-17(16)26-10-4-5-11-26/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,24,30)(H,23,25,28)/t18-/m0/s1
InChIKeyFGQOZBXCANMISU-SFHVURJKSA-N
XLogP2.59
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (CID 143338696) is (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)n1.
What is the InChIKey of (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is FGQOZBXCANMISU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-13-19(28)25-22(23-15)31-14-20(29)27-12-6-9-18(27)21(30)24-16-7-2-3-8-17(16)26-10-4-5-11-26/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3,(H,24,30)(H,23,25,28)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143338696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).