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

C13H18N2OS — CID 79214512

IUPACN-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESNCCCCNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c14-7-3-4-8-15-13(16)12-9-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9,14H2,(H,15,16)
InChIKeyPAYIATKYAKVIPZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.56
Rot. Bonds5

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

N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 79214512) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID79214512
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESNCCCCNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H18N2OS/c14-7-3-4-8-15-13(16)12-9-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9,14H2,(H,15,16)
InChIKeyPAYIATKYAKVIPZ-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.56
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-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42896202
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18136802
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26015643
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 79214512) is N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is NCCCCNC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is PAYIATKYAKVIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-7-3-4-8-15-13(16)12-9-10-5-1-2-6-11(10)17-12/h1-2,5-6,12H,3-4,7-9,14H2,(H,15,16).
What are the key properties of N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79214512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).