6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide

C15H18FNO3S — CID 103712560

IUPAC6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCOCCC(C)(O)CNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H18FNO3S/c1-15(19,5-6-20-2)9-17-14(18)13-7-10-3-4-11(16)8-12(10)21-13/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,17,18)
InChIKeyVRLCJFPYGCVFEB-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.56
Rot. Bonds6

About 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide

6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 103712560) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID103712560
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCOCCC(C)(O)CNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H18FNO3S/c1-15(19,5-6-20-2)9-17-14(18)13-7-10-3-4-11(16)8-12(10)21-13/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,17,18)
InChIKeyVRLCJFPYGCVFEB-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-(2-hydroxy-3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 81104803
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
2-(3-fluorophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712162
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (CID 103712560) is 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is COCCC(C)(O)CNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VRLCJFPYGCVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-15(19,5-6-20-2)9-17-14(18)13-7-10-3-4-11(16)8-12(10)21-13/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,17,18).
What are the key properties of 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103712560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).