2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one

C21H18F2N2OS — CID 72720908

IUPAC2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(C2Nc3ccc(F)cc3C(=O)N2Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H18F2N2OS/c1-2-16-8-10-19(27-16)20-24-18-9-7-15(23)11-17(18)21(26)25(20)12-13-3-5-14(22)6-4-13/h3-11,20,24H,2,12H2,1H3
InChIKeySVXVTSKHYHQIPJ-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.36
Rot. Bonds4

About 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one

2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 72720908) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
PubChem CID72720908
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCCc1ccc(C2Nc3ccc(F)cc3C(=O)N2Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H18F2N2OS/c1-2-16-8-10-19(27-16)20-24-18-9-7-15(23)11-17(18)21(26)25(20)12-13-3-5-14(22)6-4-13/h3-11,20,24H,2,12H2,1H3
InChIKeySVXVTSKHYHQIPJ-UHFFFAOYSA-N
XLogP5.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one (CID 72720908) is 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one is CCc1ccc(C2Nc3ccc(F)cc3C(=O)N2Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is SVXVTSKHYHQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c1-2-16-8-10-19(27-16)20-24-18-9-7-15(23)11-17(18)21(26)25(20)12-13-3-5-14(22)6-4-13/h3-11,20,24H,2,12H2,1H3.
What are the key properties of 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one?
2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 384.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylthiophen-2-yl)-6-fluoro-3-[(4-fluorophenyl)methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 72720908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).