2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one

C12H8ClN3O2S — CID 135569999

IUPAC2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one
SMILESNC1=C(c2nc3cc(Cl)ccc3c(=O)[nH]2)C(=O)CS1
InChIInChI=1S/C12H8ClN3O2S/c13-5-1-2-6-7(3-5)15-11(16-12(6)18)9-8(17)4-19-10(9)14/h1-3H,4,14H2,(H,15,16,18)
InChIKeyWOQFHTKHDTYVHA-UHFFFAOYSA-N
MW293.73 g/mol
LogP1.52
Rot. Bonds1

About 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one

2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one (PubChem CID 135569999) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one
PubChem CID135569999
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.73 g/mol
Exact Mass293.00
IUPAC Name2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one
SMILESNC1=C(c2nc3cc(Cl)ccc3c(=O)[nH]2)C(=O)CS1
InChIInChI=1S/C12H8ClN3O2S/c13-5-1-2-6-7(3-5)15-11(16-12(6)18)9-8(17)4-19-10(9)14/h1-3H,4,14H2,(H,15,16,18)
InChIKeyWOQFHTKHDTYVHA-UHFFFAOYSA-N
XLogP1.52
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)quinazolin-4-ol
CID 135404247
2-[(4-chlorobenzyl)thio]-4(3H)-quinazolinone
CID 135433346
7-Chloro-2-phenylquinazolin-4(3H)-one
CID 135431223
7-Chloro-2-methylquinazolin-4-ol
CID 135462579
7-Chloro-2-(chloromethyl)-3,4-dihydroquinazolin-4-one
CID 135498653
7-[(7-Chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2434448
N-(7-chloro-4-oxo-3,1-benzothiazin-2-yl)-4-phenylbutanamide
CID 71681054
N-[(4-chlorophenyl)methyl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135415845
2-[(3-chlorobenzyl)thio]-4(3H)-quinazolinone
CID 135441424
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
CID 155564171
7-Chloro-2-cyclohexyl-4[3H]quinazolinone
CID 135484981
2-(7-Chloro-3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2565849

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one (CID 135569999) is 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one is NC1=C(c2nc3cc(Cl)ccc3c(=O)[nH]2)C(=O)CS1.
What is the InChIKey of 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one?
The InChIKey is WOQFHTKHDTYVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-5-1-2-6-7(3-5)15-11(16-12(6)18)9-8(17)4-19-10(9)14/h1-3H,4,14H2,(H,15,16,18).
What are the key properties of 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one?
2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one has a molecular weight of 293.73 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-oxothiophen-3-yl)-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135569999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).