3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C9H10FNOS — CID 133059685

IUPAC3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)c1sc(F)c2c1CCCC2
InChIInChI=1S/C9H10FNOS/c10-8-6-4-2-1-3-5(6)7(13-8)9(11)12/h1-4H2,(H2,11,12)
InChIKeyHGPGUBLGHBKZKY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.86
Rot. Bonds1

About 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 133059685) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID133059685
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)c1sc(F)c2c1CCCC2
InChIInChI=1S/C9H10FNOS/c10-8-6-4-2-1-3-5(6)7(13-8)9(11)12/h1-4H2,(H2,11,12)
InChIKeyHGPGUBLGHBKZKY-UHFFFAOYSA-N
XLogP1.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 133059685) is 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is NC(=O)c1sc(F)c2c1CCCC2.
What is the InChIKey of 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is HGPGUBLGHBKZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c10-8-6-4-2-1-3-5(6)7(13-8)9(11)12/h1-4H2,(H2,11,12).
What are the key properties of 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 199.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 133059685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).