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

C16H15N3O5S2 — CID 127025593

IUPAC4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1OC
InChIInChI=1S/C16H15N3O5S2/c1-23-12-8-7-11-13(14(12)24-2)18-16(25)19(15(11)20)9-3-5-10(6-4-9)26(17,21)22/h3-8H,1-2H3,(H,18,25)(H2,17,21,22)
InChIKeyLHTKXTFMQQIZQE-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.71
Rot. Bonds4

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

4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127025593) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127025593
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Name4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1OC
InChIInChI=1S/C16H15N3O5S2/c1-23-12-8-7-11-13(14(12)24-2)18-16(25)19(15(11)20)9-3-5-10(6-4-9)26(17,21)22/h3-8H,1-2H3,(H,18,25)(H2,17,21,22)
InChIKeyLHTKXTFMQQIZQE-UHFFFAOYSA-N
XLogP1.71
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]benzenesulfonamide
CID 1945421
4-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127029568
4-[2-(7-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044835
6,7-Dimethoxy-3-phenyl-1H-quinazoline-2,4-dione
CID 874396
4-[(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(2-methoxyethyl)benzamide
CID 4154665
3-(4-fluorobenzyl)-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 4443607
6,7-dimethoxy-3-(4-methoxybenzyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 5068572
4-(8-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 10737428
N-(3,4-Dimethoxyphenyl)-3-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)propanamide
CID 16195523
4-(7-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025591
4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025592
4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044499

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127025593) is 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1OC.
What is the InChIKey of 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is LHTKXTFMQQIZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-23-12-8-7-11-13(14(12)24-2)18-16(25)19(15(11)20)9-3-5-10(6-4-9)26(17,21)22/h3-8H,1-2H3,(H,18,25)(H2,17,21,22).
What are the key properties of 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 393.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127025593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).