4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C17H17N3O6S2 — CID 127029568

IUPAC4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC
InChIInChI=1S/C17H17N3O6S2/c1-24-12-8-11-13(15(26-3)14(12)25-2)19-17(27)20(16(11)21)9-4-6-10(7-5-9)28(18,22)23/h4-8H,1-3H3,(H,19,27)(H2,18,22,23)
InChIKeyHXFUVTWNRPNMFV-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.72
Rot. Bonds5

About 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127029568) has the molecular formula C17H17N3O6S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127029568
Molecular FormulaC17H17N3O6S2
Molecular Weight423.47 g/mol
Exact Mass423.06
IUPAC Name4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC
InChIInChI=1S/C17H17N3O6S2/c1-24-12-8-11-13(15(26-3)14(12)25-2)19-17(27)20(16(11)21)9-4-6-10(7-5-9)28(18,22)23/h4-8H,1-3H3,(H,19,27)(H2,18,22,23)
InChIKeyHXFUVTWNRPNMFV-UHFFFAOYSA-N
XLogP1.72
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127029568) is 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is COc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC.
What is the InChIKey of 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is HXFUVTWNRPNMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S2/c1-24-12-8-11-13(15(26-3)14(12)25-2)19-17(27)20(16(11)21)9-4-6-10(7-5-9)28(18,22)23/h4-8H,1-3H3,(H,19,27)(H2,18,22,23).
What are the key properties of 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127029568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).