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

C26H20ClFN4O2S — CID 16532642

IUPAC2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H20ClFN4O2S/c1-17-21(27)7-4-9-23(17)32-25(34)20-6-2-3-8-22(20)30-26(32)35-16-24(33)31(15-5-14-29)19-12-10-18(28)11-13-19/h2-4,6-13H,5,15-16H2,1H3
InChIKeyRBFNWSXENQWCSU-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.53
Rot. Bonds7

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

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (PubChem CID 16532642) has the molecular formula C26H20ClFN4O2S and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
PubChem CID16532642
Molecular FormulaC26H20ClFN4O2S
Molecular Weight506.99 g/mol
Exact Mass506.10
IUPAC Name2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C26H20ClFN4O2S/c1-17-21(27)7-4-9-23(17)32-25(34)20-6-2-3-8-22(20)30-26(32)35-16-24(33)31(15-5-14-29)19-12-10-18(28)11-13-19/h2-4,6-13H,5,15-16H2,1H3
InChIKeyRBFNWSXENQWCSU-UHFFFAOYSA-N
XLogP5.53
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2161058
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737
N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 8665771
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
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-(2,6-dimethylphenyl)acetamide
CID 16532701
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7501227
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 23960163

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (CID 16532642) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is RBFNWSXENQWCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S/c1-17-21(27)7-4-9-23(17)32-25(34)20-6-2-3-8-22(20)30-26(32)35-16-24(33)31(15-5-14-29)19-12-10-18(28)11-13-19/h2-4,6-13H,5,15-16H2,1H3.
What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 506.99 g/mol, XLogP of 5.53, 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-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16532642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).