6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one

C12H7N3O4S — CID 135796482

IUPAC6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2csc([N+](=O)[O-])c2)nc2ccc(O)cc12
InChIInChI=1S/C12H7N3O4S/c16-7-1-2-9-8(4-7)12(17)14-11(13-9)6-3-10(15(18)19)20-5-6/h1-5,16H,(H,13,14,17)
InChIKeyLPNZJBGSKBEKGX-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.27
Rot. Bonds2

About 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one

6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one (PubChem CID 135796482) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one
PubChem CID135796482
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2csc([N+](=O)[O-])c2)nc2ccc(O)cc12
InChIInChI=1S/C12H7N3O4S/c16-7-1-2-9-8(4-7)12(17)14-11(13-9)6-3-10(15(18)19)20-5-6/h1-5,16H,(H,13,14,17)
InChIKeyLPNZJBGSKBEKGX-UHFFFAOYSA-N
XLogP2.27
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one (CID 135796482) is 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one is O=c1[nH]c(-c2csc([N+](=O)[O-])c2)nc2ccc(O)cc12.
What is the InChIKey of 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one?
The InChIKey is LPNZJBGSKBEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c16-7-1-2-9-8(4-7)12(17)14-11(13-9)6-3-10(15(18)19)20-5-6/h1-5,16H,(H,13,14,17).
What are the key properties of 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one?
6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one has a molecular weight of 289.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135796482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).