2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one

C17H9F3N2OS — CID 168552920

IUPAC2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc3scc(C(F)(F)F)c23)nc2ccccc12
InChIInChI=1S/C17H9F3N2OS/c18-17(19,20)11-8-24-13-7-3-5-10(14(11)13)15-21-12-6-2-1-4-9(12)16(23)22-15/h1-8H,(H,21,22,23)
InChIKeyHWBJBQJSUBBAJD-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.82
Rot. Bonds1

About 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one

2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one (PubChem CID 168552920) has the molecular formula C17H9F3N2OS and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one
PubChem CID168552920
Molecular FormulaC17H9F3N2OS
Molecular Weight346.33 g/mol
Exact Mass346.04
IUPAC Name2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc3scc(C(F)(F)F)c23)nc2ccccc12
InChIInChI=1S/C17H9F3N2OS/c18-17(19,20)11-8-24-13-7-3-5-10(14(11)13)15-21-12-6-2-1-4-9(12)16(23)22-15/h1-8H,(H,21,22,23)
InChIKeyHWBJBQJSUBBAJD-UHFFFAOYSA-N
XLogP4.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
CID 168553277
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-3H-quinazolin-4-one
CID 168553191
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552940
2-(1H-indol-4-yl)-3H-quinazolin-4-one
CID 168550804
2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552892
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-(2-cyclopropylphenyl)-3H-quinazolin-4-one
CID 168551670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one (CID 168552920) is 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cccc3scc(C(F)(F)F)c23)nc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one?
The InChIKey is HWBJBQJSUBBAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2OS/c18-17(19,20)11-8-24-13-7-3-5-10(14(11)13)15-21-12-6-2-1-4-9(12)16(23)22-15/h1-8H,(H,21,22,23).
What are the key properties of 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one?
2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one has a molecular weight of 346.33 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).