3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide

C15H19FN2OS — CID 79512263

IUPAC3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
SMILESCCCCCN(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C15H19FN2OS/c1-3-4-5-9-18(2)15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,3-5,9,17H2,1-2H3
InChIKeyBMDXGMAWQFTHKO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.88
Rot. Bonds5

About 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide (PubChem CID 79512263) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
PubChem CID79512263
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
SMILESCCCCCN(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C15H19FN2OS/c1-3-4-5-9-18(2)15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,3-5,9,17H2,1-2H3
InChIKeyBMDXGMAWQFTHKO-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852
3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 115988092
3-amino-N-cyclopropyl-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79511065
3-amino-4-fluoro-N-methyl-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517764
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
3-amino-N,5-dimethyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 107932169
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
CID 51112265

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide (CID 79512263) is 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide is CCCCCN(C)C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide?
The InChIKey is BMDXGMAWQFTHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-3-4-5-9-18(2)15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,3-5,9,17H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide has a molecular weight of 294.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79512263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).