N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H22N4O2S — CID 7845550

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-7-11-17(12-8-15)27-21(29)18-5-3-4-6-19(18)25-22(27)30-13-20(28)26-23(2,14-24)16-9-10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyHXSHGSHBJJOMKQ-QHCPKHFHSA-N
MW418.52 g/mol
LogP3.59
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 7845550) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID7845550
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-7-11-17(12-8-15)27-21(29)18-5-3-4-6-19(18)25-22(27)30-13-20(28)26-23(2,14-24)16-9-10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyHXSHGSHBJJOMKQ-QHCPKHFHSA-N
XLogP3.59
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4817191
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7449199
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 7845550) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is HXSHGSHBJJOMKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-7-11-17(12-8-15)27-21(29)18-5-3-4-6-19(18)25-22(27)30-13-20(28)26-23(2,14-24)16-9-10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 418.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).