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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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).