4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide

C12H12FNO2S — CID 43393128

IUPAC4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCO)sc2cccc(F)c12
InChIInChI=1S/C12H12FNO2S/c1-7-10-8(13)3-2-4-9(10)17-11(7)12(16)14-5-6-15/h2-4,15H,5-6H2,1H3,(H,14,16)
InChIKeyWLBSPGCLKOORPU-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.07
Rot. Bonds3

About 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide

4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 43393128) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID43393128
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCO)sc2cccc(F)c12
InChIInChI=1S/C12H12FNO2S/c1-7-10-8(13)3-2-4-9(10)17-11(7)12(16)14-5-6-15/h2-4,15H,5-6H2,1H3,(H,14,16)
InChIKeyWLBSPGCLKOORPU-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 43393128) is 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCCO)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is WLBSPGCLKOORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-7-10-8(13)3-2-4-9(10)17-11(7)12(16)14-5-6-15/h2-4,15H,5-6H2,1H3,(H,14,16).
What are the key properties of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide?
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43393128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).