N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C13H17NO2S — CID 106843262

IUPACN-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCO)C1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c15-8-4-3-7-14-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11,15H,3-4,7-9H2,(H,14,16)
InChIKeyFQYYUWIYXQCPRY-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.76
Rot. Bonds5

About N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 106843262) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID106843262
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCO)C1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c15-8-4-3-7-14-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11,15H,3-4,7-9H2,(H,14,16)
InChIKeyFQYYUWIYXQCPRY-UHFFFAOYSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.76
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

N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97039134
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213825
N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211747
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 106843262) is N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCCCCO)C1CSc2ccccc21.
What is the InChIKey of N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is FQYYUWIYXQCPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-8-4-3-7-14-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11,15H,3-4,7-9H2,(H,14,16).
What are the key properties of N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 106843262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).