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

C13H16ClNOS — CID 106845501

IUPACN-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCCl)C1CSc2ccccc21
InChIInChI=1S/C13H16ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
InChIKeyRHWIHDHGAJZWRP-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.01
Rot. Bonds5

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

N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 106845501) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID106845501
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCCl)C1CSc2ccccc21
InChIInChI=1S/C13H16ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
InChIKeyRHWIHDHGAJZWRP-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
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
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
(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-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106117492

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 106845501) is N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCCCCCl)C1CSc2ccccc21.
What is the InChIKey of N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is RHWIHDHGAJZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-2,5-6,11H,3-4,7-9H2,(H,15,16).
What are the key properties of N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 269.80 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 106845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).