7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one

C21H12Cl4N2OS — CID 2725380

IUPAC7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl4N2OS/c22-13-5-7-15-19(9-13)26-21(29-11-12-3-1-2-4-16(12)23)27(20(15)28)14-6-8-17(24)18(25)10-14/h1-10H,11H2
InChIKeyXPYQUUKQLXXMOJ-UHFFFAOYSA-N
MW482.22 g/mol
LogP7.29
Rot. Bonds4

About 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one

7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one (PubChem CID 2725380) has the molecular formula C21H12Cl4N2OS and a molecular weight of 482.22 g/mol. Its IUPAC name is 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
PubChem CID2725380
Molecular FormulaC21H12Cl4N2OS
Molecular Weight482.22 g/mol
Exact Mass479.94
IUPAC Name7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl4N2OS/c22-13-5-7-15-19(9-13)26-21(29-11-12-3-1-2-4-16(12)23)27(20(15)28)14-6-8-17(24)18(25)10-14/h1-10H,11H2
InChIKeyXPYQUUKQLXXMOJ-UHFFFAOYSA-N
XLogP7.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8902196
7-chloro-3-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 42985377
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112
2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
7-chloro-3-(3-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8527823

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one (CID 2725380) is 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The InChIKey is XPYQUUKQLXXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N2OS/c22-13-5-7-15-19(9-13)26-21(29-11-12-3-1-2-4-16(12)23)27(20(15)28)14-6-8-17(24)18(25)10-14/h1-10H,11H2.
What are the key properties of 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one has a molecular weight of 482.22 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one is sourced from PubChem (CID 2725380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).