2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

C23H22N4O2S — CID 7449199

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)C1CC1
InChIInChI=1S/C23H22N4O2S/c1-23(15-24,17-11-12-17)26-20(28)14-30-22-25-19-10-6-5-9-18(19)21(29)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyCZEPMPKLATYKKR-HSZRJFAPSA-N
MW418.52 g/mol
LogP3.35
Rot. Bonds7

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (PubChem CID 7449199) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
PubChem CID7449199
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)C1CC1
InChIInChI=1S/C23H22N4O2S/c1-23(15-24,17-11-12-17)26-20(28)14-30-22-25-19-10-6-5-9-18(19)21(29)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyCZEPMPKLATYKKR-HSZRJFAPSA-N
XLogP3.35
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845550
N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4817191
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 112785564
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78589384
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817306
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (CID 7449199) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is C[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)C1CC1.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The InChIKey is CZEPMPKLATYKKR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-23(15-24,17-11-12-17)26-20(28)14-30-22-25-19-10-6-5-9-18(19)21(29)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3,(H,26,28)/t23-/m1/s1.
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 7449199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).