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

C16H12ClFN2OS — CID 4053333

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-11-3-1-10(2-4-11)7-8-20-15(21)13-9-12(18)5-6-14(13)19-16(20)22/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXJOYSGHFWIIJLH-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.09
Rot. Bonds3

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

3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4053333) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4053333
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-11-3-1-10(2-4-11)7-8-20-15(21)13-9-12(18)5-6-14(13)19-16(20)22/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXJOYSGHFWIIJLH-UHFFFAOYSA-N
XLogP4.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.09
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

Altanserin
CID 3033677
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
Diacylglycerol Kinase Inhibitor Ii
CID 657356
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
Clanfenur
CID 68684
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
2-(3-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 3117363
Cloperidone
CID 10675
2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 4789050

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 4053333) is 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(F)ccc2[nH]c(=S)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XJOYSGHFWIIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c17-11-3-1-10(2-4-11)7-8-20-15(21)13-9-12(18)5-6-14(13)19-16(20)22/h1-6,9H,7-8H2,(H,19,22).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 334.80 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).