6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide

C14H17FN2OS — CID 81105182

IUPAC6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2OS/c1-9(2)16-5-6-17-14(18)13-7-10-3-4-11(15)8-12(10)19-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyJVIYNMSLAFRJRH-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.77
Rot. Bonds5

About 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide

6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 81105182) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID81105182
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2OS/c1-9(2)16-5-6-17-14(18)13-7-10-3-4-11(15)8-12(10)19-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyJVIYNMSLAFRJRH-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 106157587
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104472
N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
6-fluoro-N-(2-hydroxy-3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 81104803
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 81105182) is 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide is CC(C)NCCNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JVIYNMSLAFRJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-9(2)16-5-6-17-14(18)13-7-10-3-4-11(15)8-12(10)19-13/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide?
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81105182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).