3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide

C15H15FN2OS — CID 106233062

IUPAC3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1sc2ccc(F)cc2c1N
InChIInChI=1S/C15H15FN2OS/c1-3-5-10(4-2)18-15(19)14-13(17)11-8-9(16)6-7-12(11)20-14/h2,6-8,10H,3,5,17H2,1H3,(H,18,19)
InChIKeyPPPKZVXIKDHJFK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.15
Rot. Bonds4

About 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide

3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide (PubChem CID 106233062) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide
PubChem CID106233062
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1sc2ccc(F)cc2c1N
InChIInChI=1S/C15H15FN2OS/c1-3-5-10(4-2)18-15(19)14-13(17)11-8-9(16)6-7-12(11)20-14/h2,6-8,10H,3,5,17H2,1H3,(H,18,19)
InChIKeyPPPKZVXIKDHJFK-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-amino-N-hex-1-yn-3-ylthieno[2,3-c]pyridine-2-carboxamide
CID 106233064
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 104830430
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
3-amino-N-(2-ethoxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114944563
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 114420593
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
3-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 106280386
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide (CID 106233062) is 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide is C#CC(CCC)NC(=O)c1sc2ccc(F)cc2c1N.
What is the InChIKey of 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide?
The InChIKey is PPPKZVXIKDHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-3-5-10(4-2)18-15(19)14-13(17)11-8-9(16)6-7-12(11)20-14/h2,6-8,10H,3,5,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide?
3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide has a molecular weight of 290.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106233062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).