4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C15H13N3O3S2 — CID 127025300

IUPAC4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12
InChIInChI=1S/C15H13N3O3S2/c1-9-3-2-4-12-13(9)17-15(22)18(14(12)19)10-5-7-11(8-6-10)23(16,20)21/h2-8H,1H3,(H,17,22)(H2,16,20,21)
InChIKeyGEINGBVACAIPDV-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.00
Rot. Bonds2

About 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127025300) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127025300
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12
InChIInChI=1S/C15H13N3O3S2/c1-9-3-2-4-12-13(9)17-15(22)18(14(12)19)10-5-7-11(8-6-10)23(16,20)21/h2-8H,1H3,(H,17,22)(H2,16,20,21)
InChIKeyGEINGBVACAIPDV-UHFFFAOYSA-N
XLogP2.00
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127025300) is 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c12.
What is the InChIKey of 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is GEINGBVACAIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-9-3-2-4-12-13(9)17-15(22)18(14(12)19)10-5-7-11(8-6-10)23(16,20)21/h2-8H,1H3,(H,17,22)(H2,16,20,21).
What are the key properties of 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 347.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127025300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).