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

C16H12ClFN2OS — CID 78340370

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(F)C=CC2=NC(=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/h1-6,9,13H,7-8H2
InChIKeyISCFMTMMAWDUKV-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.49
Rot. Bonds3

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

3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78340370) 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-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78340370
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C1C2C=C(F)C=CC2=NC(=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/h1-6,9,13H,7-8H2
InChIKeyISCFMTMMAWDUKV-UHFFFAOYSA-N
XLogP3.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one (CID 78340370) is 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is O=C1C2C=C(F)C=CC2=NC(=S)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is ISCFMTMMAWDUKV-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/h1-6,9,13H,7-8H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 334.80 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78340370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).