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

C17H17N3O4S2 — CID 127044834

IUPAC4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C17H17N3O4S2/c1-24-12-4-7-15-14(10-12)16(21)20(17(25)19-15)9-8-11-2-5-13(6-3-11)26(18,22)23/h2-7,10H,8-9H2,1H3,(H,19,25)(H2,18,22,23)
InChIKeyWSCGZHDPFIJIGQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.96
Rot. Bonds5

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

4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044834) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044834
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C17H17N3O4S2/c1-24-12-4-7-15-14(10-12)16(21)20(17(25)19-15)9-8-11-2-5-13(6-3-11)26(18,22)23/h2-7,10H,8-9H2,1H3,(H,19,25)(H2,18,22,23)
InChIKeyWSCGZHDPFIJIGQ-UHFFFAOYSA-N
XLogP1.96
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.96
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

3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 866360
4-[2-(6,7-dimethoxy-4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]benzenesulfonamide
CID 1945421
4-[2-(7-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044835
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3319293
2-[3-(Diethylsulfamoyl)benzamido]-N-(4-methoxyphenyl)benzamide
CID 4651552
5-Methoxy-N-((S)-1-phenyl-propyl)-2-(toluene-4-sulfonylamino)-benzamide
CID 44328298
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
3-Benzyl-2-(3-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone
CID 563542
2-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 484117
2-mercapto-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 677929
N-(2-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}phenyl)-4-methylbenzenesulfonamide
CID 2980680

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044834) is 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is COc1ccc2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.
What is the InChIKey of 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is WSCGZHDPFIJIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-24-12-4-7-15-14(10-12)16(21)20(17(25)19-15)9-8-11-2-5-13(6-3-11)26(18,22)23/h2-7,10H,8-9H2,1H3,(H,19,25)(H2,18,22,23).
What are the key properties of 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).