2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C15H13F3N2OS — CID 17461328

IUPAC2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(C2Nc3ccccc3C(=O)N2CC(F)(F)F)s1
InChIInChI=1S/C15H13F3N2OS/c1-9-6-7-12(22-9)13-19-11-5-3-2-4-10(11)14(21)20(13)8-15(16,17)18/h2-7,13,19H,8H2,1H3
InChIKeyQLWRSELRBDKPBQ-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.19
Rot. Bonds2

About 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 17461328) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID17461328
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(C2Nc3ccccc3C(=O)N2CC(F)(F)F)s1
InChIInChI=1S/C15H13F3N2OS/c1-9-6-7-12(22-9)13-19-11-5-3-2-4-10(11)14(21)20(13)8-15(16,17)18/h2-7,13,19H,8H2,1H3
InChIKeyQLWRSELRBDKPBQ-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 17461328) is 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(C2Nc3ccccc3C(=O)N2CC(F)(F)F)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QLWRSELRBDKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c1-9-6-7-12(22-9)13-19-11-5-3-2-4-10(11)14(21)20(13)8-15(16,17)18/h2-7,13,19H,8H2,1H3.
What are the key properties of 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 326.34 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 17461328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).