3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide

C12H13FN2O2S — CID 79510954

IUPAC3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCO)sc2cccc(F)c12
InChIInChI=1S/C12H13FN2O2S/c13-7-3-1-4-8-9(7)10(14)11(18-8)12(17)15-5-2-6-16/h1,3-4,16H,2,5-6,14H2,(H,15,17)
InChIKeyOPLYBVPWGNKZIL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.73
Rot. Bonds4

About 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 79510954) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID79510954
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCO)sc2cccc(F)c12
InChIInChI=1S/C12H13FN2O2S/c13-7-3-1-4-8-9(7)10(14)11(18-8)12(17)15-5-2-6-16/h1,3-4,16H,2,5-6,14H2,(H,15,17)
InChIKeyOPLYBVPWGNKZIL-UHFFFAOYSA-N
XLogP1.73
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511999
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433548
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517966
3-amino-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79517181
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106174293

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 79510954) is 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCCCO)sc2cccc(F)c12.
What is the InChIKey of 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OPLYBVPWGNKZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-7-3-1-4-8-9(7)10(14)11(18-8)12(17)15-5-2-6-16/h1,3-4,16H,2,5-6,14H2,(H,15,17).
What are the key properties of 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 268.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79510954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).