N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide

C12H11F2NO2S — CID 113462659

IUPACN-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(F)(F)CO)c1cc2ccccc2s1
InChIInChI=1S/C12H11F2NO2S/c13-12(14,7-16)6-15-11(17)10-5-8-3-1-2-4-9(8)18-10/h1-5,16H,6-7H2,(H,15,17)
InChIKeyOUPJLVYDXSMVSO-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.26
Rot. Bonds4

About N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 113462659) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID113462659
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(F)(F)CO)c1cc2ccccc2s1
InChIInChI=1S/C12H11F2NO2S/c13-12(14,7-16)6-15-11(17)10-5-8-3-1-2-4-9(8)18-10/h1-5,16H,6-7H2,(H,15,17)
InChIKeyOUPJLVYDXSMVSO-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
4,5-dibromo-N-(2,2-difluoro-3-hydroxypropyl)thiophene-2-carboxamide
CID 104857132
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
N-(2,2-difluoro-3-hydroxypropyl)naphthalene-1-carboxamide
CID 104858075
2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 43388124

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 113462659) is N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide is O=C(NCC(F)(F)CO)c1cc2ccccc2s1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OUPJLVYDXSMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c13-12(14,7-16)6-15-11(17)10-5-8-3-1-2-4-9(8)18-10/h1-5,16H,6-7H2,(H,15,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 271.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 113462659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).