4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

C18H19N3O3S2 — CID 127044665

IUPAC4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C18H19N3O3S2/c1-11-9-12(2)16-15(10-11)17(22)21(18(25)20-16)8-7-13-3-5-14(6-4-13)26(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H2,19,23,24)
InChIKeyHBHWKYQYGWPPBR-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.57
Rot. Bonds4

About 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044665) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044665
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C18H19N3O3S2/c1-11-9-12(2)16-15(10-11)17(22)21(18(25)20-16)8-7-13-3-5-14(6-4-13)26(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H2,19,23,24)
InChIKeyHBHWKYQYGWPPBR-UHFFFAOYSA-N
XLogP2.57
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 5155717
4-[2-(4-Oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide
CID 2470552
4-[2-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 4158561
4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025300
4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025301
4-[2-(7-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127043469
4-[2-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044664
4-[2-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044997
4-[2-(7-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044998
4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044999
3-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 132938107
N-benzyl-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide
CID 1251717

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044665) is 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is Cc1cc(C)c2[nH]c(=S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.
What is the InChIKey of 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is HBHWKYQYGWPPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-9-12(2)16-15(10-11)17(22)21(18(25)20-16)8-7-13-3-5-14(6-4-13)26(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H2,19,23,24).
What are the key properties of 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 389.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,8-dimethyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).