4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C15H13N3O4S2 — CID 127025592

IUPAC4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C15H13N3O4S2/c1-22-10-4-7-13-12(8-10)14(19)18(15(23)17-13)9-2-5-11(6-3-9)24(16,20)21/h2-8H,1H3,(H,17,23)(H2,16,20,21)
InChIKeyKTVPCPAJKQDVRH-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.70
Rot. Bonds3

About 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 127025592) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID127025592
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C15H13N3O4S2/c1-22-10-4-7-13-12(8-10)14(19)18(15(23)17-13)9-2-5-11(6-3-9)24(16,20)21/h2-8H,1H3,(H,17,23)(H2,16,20,21)
InChIKeyKTVPCPAJKQDVRH-UHFFFAOYSA-N
XLogP1.70
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 703596
2-mercapto-3-(4-methoxyphenyl)-6-methyl-4(3H)-quinazolinone
CID 2731104
4-[2-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]benzenesulfonamide
CID 1945421
4-(7,8-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025593
4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044834
4-[2-(7-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044835
3-(4-methoxyphenyl)-2,2-dimethyl-1H-quinazolin-4-one
CID 919612
Methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3462293
1-[(3-methoxyphenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398203
1-[(4-methoxyphenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398519
2-mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 677929
N~3~-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)sulfonyl]-N~1~-(4-methoxyphenyl)-beta-alaninamide
CID 3237938

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 127025592) is 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is COc1ccc2[nH]c(=S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.
What is the InChIKey of 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is KTVPCPAJKQDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-22-10-4-7-13-12(8-10)14(19)18(15(23)17-13)9-2-5-11(6-3-9)24(16,20)21/h2-8H,1H3,(H,17,23)(H2,16,20,21).
What are the key properties of 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 363.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127025592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).