6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one

C14H10ClN3OS — CID 136809598

IUPAC6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
SMILESNc1ccc2nc(Sc3ccc(Cl)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C14H10ClN3OS/c15-8-1-4-10(5-2-8)20-14-17-12-6-3-9(16)7-11(12)13(19)18-14/h1-7H,16H2,(H,17,18,19)
InChIKeyBBCYMXKFRLKXJD-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.31
Rot. Bonds2

About 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one

6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one (PubChem CID 136809598) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
PubChem CID136809598
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
SMILESNc1ccc2nc(Sc3ccc(Cl)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C14H10ClN3OS/c15-8-1-4-10(5-2-8)20-14-17-12-6-3-9(16)7-11(12)13(19)18-14/h1-7H,16H2,(H,17,18,19)
InChIKeyBBCYMXKFRLKXJD-UHFFFAOYSA-N
XLogP3.31
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
CID 136809643
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
CID 136808617
6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
CID 136809651
6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
6-amino-2-(2,3-dichloroanilino)-3H-quinazolin-4-one
CID 136808641
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine
CID 135447322

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one (CID 136809598) is 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one is Nc1ccc2nc(Sc3ccc(Cl)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one?
The InChIKey is BBCYMXKFRLKXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-8-1-4-10(5-2-8)20-14-17-12-6-3-9(16)7-11(12)13(19)18-14/h1-7H,16H2,(H,17,18,19).
What are the key properties of 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one?
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one has a molecular weight of 303.77 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 136809598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).