2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide

C24H17ClN4O2S — CID 46925274

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H17ClN4O2S/c25-18-10-8-16(9-11-18)14-29-23(31)20-6-1-2-7-21(20)28-24(29)32-15-22(30)27-19-5-3-4-17(12-19)13-26/h1-12H,14-15H2,(H,27,30)
InChIKeyNIRZXOKXYWDQAM-UHFFFAOYSA-N
MW460.95 g/mol
LogP4.70
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide (PubChem CID 46925274) has the molecular formula C24H17ClN4O2S and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
PubChem CID46925274
Molecular FormulaC24H17ClN4O2S
Molecular Weight460.95 g/mol
Exact Mass460.08
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H17ClN4O2S/c25-18-10-8-16(9-11-18)14-29-23(31)20-6-1-2-7-21(20)28-24(29)32-15-22(30)27-19-5-3-4-17(12-19)13-26/h1-12H,14-15H2,(H,27,30)
InChIKeyNIRZXOKXYWDQAM-UHFFFAOYSA-N
XLogP4.70
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647415
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46925240
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide (CID 46925274) is 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The InChIKey is NIRZXOKXYWDQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2S/c25-18-10-8-16(9-11-18)14-29-23(31)20-6-1-2-7-21(20)28-24(29)32-15-22(30)27-19-5-3-4-17(12-19)13-26/h1-12H,14-15H2,(H,27,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide has a molecular weight of 460.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 46925274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).