3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

C18H17ClN2O3S — CID 5068573

IUPAC3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(CCc3ccc(Cl)cc3)c(=O)c2cc1OC
InChIInChI=1S/C18H17ClN2O3S/c1-23-15-9-13-14(10-16(15)24-2)20-18(25)21(17(13)22)8-7-11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
InChIKeyKKBMHNVZBFZART-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.97
Rot. Bonds5

About 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5068573) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5068573
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(CCc3ccc(Cl)cc3)c(=O)c2cc1OC
InChIInChI=1S/C18H17ClN2O3S/c1-23-15-9-13-14(10-16(15)24-2)20-18(25)21(17(13)22)8-7-11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
InChIKeyKKBMHNVZBFZART-UHFFFAOYSA-N
XLogP3.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 5068573) is 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(CCc3ccc(Cl)cc3)c(=O)c2cc1OC.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KKBMHNVZBFZART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-23-15-9-13-14(10-16(15)24-2)20-18(25)21(17(13)22)8-7-11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,25).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 376.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5068573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).