3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C14H11F3N2OS — CID 114420593

IUPAC3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESC#CC(C)NC(=O)c1sc2ccc(C(F)(F)F)cc2c1N
InChIInChI=1S/C14H11F3N2OS/c1-3-7(2)19-13(20)12-11(18)9-6-8(14(15,16)17)4-5-10(9)21-12/h1,4-7H,18H2,2H3,(H,19,20)
InChIKeyGVJDLMBBPBCWOK-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.25
Rot. Bonds2

About 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114420593) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID114420593
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESC#CC(C)NC(=O)c1sc2ccc(C(F)(F)F)cc2c1N
InChIInChI=1S/C14H11F3N2OS/c1-3-7(2)19-13(20)12-11(18)9-6-8(14(15,16)17)4-5-10(9)21-12/h1,4-7H,18H2,2H3,(H,19,20)
InChIKeyGVJDLMBBPBCWOK-UHFFFAOYSA-N
XLogP3.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide
CID 114420596
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
3-amino-N-but-3-yn-2-yl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 114420605
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 104830430
3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide
CID 106233062
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
N-but-3-yn-2-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114389784
3-amino-N-(4-hydroxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932496
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 114420593) is 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is C#CC(C)NC(=O)c1sc2ccc(C(F)(F)F)cc2c1N.
What is the InChIKey of 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GVJDLMBBPBCWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-3-7(2)19-13(20)12-11(18)9-6-8(14(15,16)17)4-5-10(9)21-12/h1,4-7H,18H2,2H3,(H,19,20).
What are the key properties of 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114420593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).