4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid

C18H13N3O5S — CID 101091727

IUPAC4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)c3cc([N+](=O)[O-])ccc3n(C3CC3)c2=S)cc1
InChIInChI=1S/C18H13N3O5S/c22-16-14-9-13(21(25)26)7-8-15(14)19(11-5-6-11)18(27)20(16)12-3-1-10(2-4-12)17(23)24/h1-4,7-9,11H,5-6H2,(H,23,24)
InChIKeyMKBLBRIZUXAFEH-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.46
Rot. Bonds4

About 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid

4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid (PubChem CID 101091727) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid
PubChem CID101091727
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)c3cc([N+](=O)[O-])ccc3n(C3CC3)c2=S)cc1
InChIInChI=1S/C18H13N3O5S/c22-16-14-9-13(21(25)26)7-8-15(14)19(11-5-6-11)18(27)20(16)12-3-1-10(2-4-12)17(23)24/h1-4,7-9,11H,5-6H2,(H,23,24)
InChIKeyMKBLBRIZUXAFEH-UHFFFAOYSA-N
XLogP3.46
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid?
The IUPAC name of 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid (CID 101091727) is 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid?
The canonical SMILES for 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid is O=C(O)c1ccc(-n2c(=O)c3cc([N+](=O)[O-])ccc3n(C3CC3)c2=S)cc1.
What is the InChIKey of 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid?
The InChIKey is MKBLBRIZUXAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-16-14-9-13(21(25)26)7-8-15(14)19(11-5-6-11)18(27)20(16)12-3-1-10(2-4-12)17(23)24/h1-4,7-9,11H,5-6H2,(H,23,24).
What are the key properties of 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid?
4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-6-nitro-4-oxo-2-sulfanylidenequinazolin-3-yl)benzoic acid is sourced from PubChem (CID 101091727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).