2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide

C26H21ClN4O2S — CID 2095376

IUPAC2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C26H21ClN4O2S/c1-18-12-13-20(16-22(18)27)31-25(33)21-10-5-6-11-23(21)29-26(31)34-17-24(32)30(15-7-14-28)19-8-3-2-4-9-19/h2-6,8-13,16H,7,15,17H2,1H3
InChIKeyFIYXXAJWWIBQII-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.39
Rot. Bonds7

About 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 2095376) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID2095376
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C26H21ClN4O2S/c1-18-12-13-20(16-22(18)27)31-25(33)21-10-5-6-11-23(21)29-26(31)34-17-24(32)30(15-7-14-28)19-8-3-2-4-9-19/h2-6,8-13,16H,7,15,17H2,1H3
InChIKeyFIYXXAJWWIBQII-UHFFFAOYSA-N
XLogP5.39
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide with MolForge

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Related Compounds

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 23766704
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7501227
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide (CID 2095376) is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide is Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is FIYXXAJWWIBQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-18-12-13-20(16-22(18)27)31-25(33)21-10-5-6-11-23(21)29-26(31)34-17-24(32)30(15-7-14-28)19-8-3-2-4-9-19/h2-6,8-13,16H,7,15,17H2,1H3.
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide?
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 489.00 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 2095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).