2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

C27H22ClFN4O3S — CID 2576828

IUPAC2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H22ClFN4O3S/c1-17-14-23(24(36-2)15-21(17)28)33-26(35)20-6-3-4-7-22(20)31-27(33)37-16-25(34)32(13-5-12-30)19-10-8-18(29)9-11-19/h3-4,6-11,14-15H,5,13,16H2,1-2H3
InChIKeyHBMKHHVCHJZWME-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.53
Rot. Bonds8

About 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (PubChem CID 2576828) has the molecular formula C27H22ClFN4O3S and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
PubChem CID2576828
Molecular FormulaC27H22ClFN4O3S
Molecular Weight537.02 g/mol
Exact Mass536.11
IUPAC Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H22ClFN4O3S/c1-17-14-23(24(36-2)15-21(17)28)33-26(35)20-6-3-4-7-22(20)31-27(33)37-16-25(34)32(13-5-12-30)19-10-8-18(29)9-11-19/h3-4,6-11,14-15H,5,13,16H2,1-2H3
InChIKeyHBMKHHVCHJZWME-UHFFFAOYSA-N
XLogP5.53
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 4782023
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
CID 2595488
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2161058
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
CID 2568266
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16503573

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (CID 2576828) is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is HBMKHHVCHJZWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3S/c1-17-14-23(24(36-2)15-21(17)28)33-26(35)20-6-3-4-7-22(20)31-27(33)37-16-25(34)32(13-5-12-30)19-10-8-18(29)9-11-19/h3-4,6-11,14-15H,5,13,16H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 537.02 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2576828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).