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

C17H16N2O2S — CID 17271636

IUPAC3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c1-21-15-9-5-2-6-12(15)10-11-19-16(20)13-7-3-4-8-14(13)18-17(19)22/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyVBEJERZBSFIAOR-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.31
Rot. Bonds4

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

3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 17271636) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID17271636
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c1-21-15-9-5-2-6-12(15)10-11-19-16(20)13-7-3-4-8-14(13)18-17(19)22/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyVBEJERZBSFIAOR-UHFFFAOYSA-N
XLogP3.31
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.31
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-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 17271636) is 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VBEJERZBSFIAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-15-9-5-2-6-12(15)10-11-19-16(20)13-7-3-4-8-14(13)18-17(19)22/h2-9H,10-11H2,1H3,(H,18,22).
What are the key properties of 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 17271636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).