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

C16H13ClN2OS — CID 804985

IUPAC3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1Cl
InChIInChI=1S/C16H13ClN2OS/c17-13-7-3-1-5-11(13)9-10-19-15(20)12-6-2-4-8-14(12)18-16(19)21/h1-8H,9-10H2,(H,18,21)
InChIKeyFVNRTHLUXLDDST-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.96
Rot. Bonds3

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

3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 804985) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID804985
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1Cl
InChIInChI=1S/C16H13ClN2OS/c17-13-7-3-1-5-11(13)9-10-19-15(20)12-6-2-4-8-14(12)18-16(19)21/h1-8H,9-10H2,(H,18,21)
InChIKeyFVNRTHLUXLDDST-UHFFFAOYSA-N
XLogP3.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106406613
3-[2-[(2-chlorophenyl)methoxy]ethyl]-1H-quinazoline-2,4-dione
CID 605382
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 804985) is 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FVNRTHLUXLDDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-13-7-3-1-5-11(13)9-10-19-15(20)12-6-2-4-8-14(12)18-16(19)21/h1-8H,9-10H2,(H,18,21).
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 316.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 804985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).