5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

C12H8FNOS — CID 18110082

IUPAC5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCNC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C12H8FNOS/c1-2-5-14-12(15)11-7-8-6-9(13)3-4-10(8)16-11/h1,3-4,6-7H,5H2,(H,14,15)
InChIKeyYDAFNGTYTDCTGV-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.40
Rot. Bonds2

About 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 18110082) has the molecular formula C12H8FNOS and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
PubChem CID18110082
Molecular FormulaC12H8FNOS
Molecular Weight233.27 g/mol
Exact Mass233.03
IUPAC Name5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCNC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C12H8FNOS/c1-2-5-14-12(15)11-7-8-6-9(13)3-4-10(8)16-11/h1,3-4,6-7H,5H2,(H,14,15)
InChIKeyYDAFNGTYTDCTGV-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
5-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27259768
5-fluoro-N-[2-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 120830486
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
1-(5-fluoro-1-benzothiophen-2-yl)hex-5-yn-1-one
CID 105127502
5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391508
5-fluoro-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 55689322
5-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26643926
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (CID 18110082) is 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is C#CCNC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is YDAFNGTYTDCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNOS/c1-2-5-14-12(15)11-7-8-6-9(13)3-4-10(8)16-11/h1,3-4,6-7H,5H2,(H,14,15).
What are the key properties of 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).