3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one

C15H10Cl2FN3OS — CID 53490307

IUPAC3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESNn1c(SCc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H10Cl2FN3OS/c16-9-2-4-11-13(5-9)20-15(21(19)14(11)22)23-7-8-1-3-10(18)6-12(8)17/h1-6H,7,19H2
InChIKeyPXBAOSGTJMBXHQ-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.85
Rot. Bonds3

About 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one

3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 53490307) has the molecular formula C15H10Cl2FN3OS and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID53490307
Molecular FormulaC15H10Cl2FN3OS
Molecular Weight370.24 g/mol
Exact Mass368.99
IUPAC Name3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESNn1c(SCc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H10Cl2FN3OS/c16-9-2-4-11-13(5-9)20-15(21(19)14(11)22)23-7-8-1-3-10(18)6-12(8)17/h1-6H,7,19H2
InChIKeyPXBAOSGTJMBXHQ-UHFFFAOYSA-N
XLogP3.85
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490290
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 53490272
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one (CID 53490307) is 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one is Nn1c(SCc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PXBAOSGTJMBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FN3OS/c16-9-2-4-11-13(5-9)20-15(21(19)14(11)22)23-7-8-1-3-10(18)6-12(8)17/h1-6H,7,19H2.
What are the key properties of 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one?
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 370.24 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53490307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).