5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide

C13H14FNO2S — CID 110902894

IUPAC5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCO)sc2ccc(F)cc12
InChIInChI=1S/C13H14FNO2S/c1-8-10-7-9(14)3-4-11(10)18-12(8)13(17)15-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)
InChIKeyLZBQRFZACVIDIW-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.46
Rot. Bonds4

About 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide

5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 110902894) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID110902894
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCCO)sc2ccc(F)cc12
InChIInChI=1S/C13H14FNO2S/c1-8-10-7-9(14)3-4-11(10)18-12(8)13(17)15-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)
InChIKeyLZBQRFZACVIDIW-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.46
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

2-[2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242733
5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97339829
5-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 86828116
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119522236
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111486185
2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
CID 56798549
5-fluoro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119510947
5-fluoro-3-methyl-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119460953
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
N-(1-aminopropan-2-yl)-5-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119582221
5-fluoro-3-methyl-N-(1-piperidin-1-ylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60567024
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55996331

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 110902894) is 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCCCO)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is LZBQRFZACVIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-8-10-7-9(14)3-4-11(10)18-12(8)13(17)15-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide?
5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 267.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110902894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).