3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C24H21ClN2O4S — CID 134139321

IUPAC3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-29-18-10-4-15(5-11-18)14-32-24-26-20-13-22(31-3)21(30-2)12-19(20)23(28)27(24)17-8-6-16(25)7-9-17/h4-13H,14H2,1-3H3
InChIKeyVWIQQLJRDDTDBU-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.36
Rot. Bonds7

About 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 134139321) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID134139321
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-29-18-10-4-15(5-11-18)14-32-24-26-20-13-22(31-3)21(30-2)12-19(20)23(28)27(24)17-8-6-16(25)7-9-17/h4-13H,14H2,1-3H3
InChIKeyVWIQQLJRDDTDBU-UHFFFAOYSA-N
XLogP5.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 170987849
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 42806067
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 126962568
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
2-[(3,4-difluorophenyl)methylsulfanyl]-6,7,8-trimethoxy-3-phenylquinazolin-4-one
CID 42806010
7-chloro-3-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 42985377

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 134139321) is 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is VWIQQLJRDDTDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-29-18-10-4-15(5-11-18)14-32-24-26-20-13-22(31-3)21(30-2)12-19(20)23(28)27(24)17-8-6-16(25)7-9-17/h4-13H,14H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 468.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 134139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).