N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C20H24N2OS — CID 42896202

IUPACN-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(CCCNC(=O)C1Cc2ccccc2S1)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-22(15-16-8-3-2-4-9-16)13-7-12-21-20(23)19-14-17-10-5-6-11-18(17)24-19/h2-6,8-11,19H,7,12-15H2,1H3,(H,21,23)
InChIKeyLKFQMGHUARTNQL-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.34
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 42896202) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID42896202
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(CCCNC(=O)C1Cc2ccccc2S1)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-22(15-16-8-3-2-4-9-16)13-7-12-21-20(23)19-14-17-10-5-6-11-18(17)24-19/h2-6,8-11,19H,7,12-15H2,1H3,(H,21,23)
InChIKeyLKFQMGHUARTNQL-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 146121654
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18136802
(2R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 94795916
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 42896202) is N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CN(CCCNC(=O)C1Cc2ccccc2S1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is LKFQMGHUARTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-22(15-16-8-3-2-4-9-16)13-7-12-21-20(23)19-14-17-10-5-6-11-18(17)24-19/h2-6,8-11,19H,7,12-15H2,1H3,(H,21,23).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42896202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).