2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one

C16H9FN2OS — CID 168552923

IUPAC2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c3sccc23)nc2ccccc12
InChIInChI=1S/C16H9FN2OS/c17-12-6-5-10(9-7-8-21-14(9)12)15-18-13-4-2-1-3-11(13)16(20)19-15/h1-8H,(H,18,19,20)
InChIKeyIMIIYYRWMFVRRD-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.94
Rot. Bonds1

About 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one

2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one (PubChem CID 168552923) has the molecular formula C16H9FN2OS and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one
PubChem CID168552923
Molecular FormulaC16H9FN2OS
Molecular Weight296.33 g/mol
Exact Mass296.04
IUPAC Name2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c3sccc23)nc2ccccc12
InChIInChI=1S/C16H9FN2OS/c17-12-6-5-10(9-7-8-21-14(9)12)15-18-13-4-2-1-3-11(13)16(20)19-15/h1-8H,(H,18,19,20)
InChIKeyIMIIYYRWMFVRRD-UHFFFAOYSA-N
XLogP3.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one (CID 168552923) is 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(F)c3sccc23)nc2ccccc12.
What is the InChIKey of 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one?
The InChIKey is IMIIYYRWMFVRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2OS/c17-12-6-5-10(9-7-8-21-14(9)12)15-18-13-4-2-1-3-11(13)16(20)19-15/h1-8H,(H,18,19,20).
What are the key properties of 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one?
2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one has a molecular weight of 296.33 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 168552923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).