3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H16N2O2S — CID 17021441

IUPAC3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-11(12-7-9-13(21-2)10-8-12)19-16(20)14-5-3-4-6-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22)
InChIKeyJPAFZNBWVKXGHN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.68
Rot. Bonds3

About 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 17021441) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID17021441
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-11(12-7-9-13(21-2)10-8-12)19-16(20)14-5-3-4-6-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22)
InChIKeyJPAFZNBWVKXGHN-UHFFFAOYSA-N
XLogP3.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 17021441) is 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JPAFZNBWVKXGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11(12-7-9-13(21-2)10-8-12)19-16(20)14-5-3-4-6-15(14)18-17(19)22/h3-11H,1-2H3,(H,18,22).
What are the key properties of 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 17021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).