N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride

C12H17ClN2OS — CID 119407943

IUPACN-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C12H16N2OS.ClH/c13-6-3-7-14-12(15)10-8-16-11-5-2-1-4-9(10)11;/h1-2,4-5,10H,3,6-8,13H2,(H,14,15);1H
InChIKeyKGCZRCAYWXENAK-UHFFFAOYSA-N
MW272.80 g/mol
LogP1.76
Rot. Bonds4

About N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride

N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride (PubChem CID 119407943) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
PubChem CID119407943
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC NameN-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C12H16N2OS.ClH/c13-6-3-7-14-12(15)10-8-16-11-5-2-1-4-9(10)11;/h1-2,4-5,10H,3,6-8,13H2,(H,14,15);1H
InChIKeyKGCZRCAYWXENAK-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
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-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
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-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
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-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97039134
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride (CID 119407943) is N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride is Cl.NCCCNC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The InChIKey is KGCZRCAYWXENAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS.ClH/c13-6-3-7-14-12(15)10-8-16-11-5-2-1-4-9(10)11;/h1-2,4-5,10H,3,6-8,13H2,(H,14,15);1H.
What are the key properties of N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride has a molecular weight of 272.80 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119407943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).