N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H22N2OS — CID 119495611

IUPACN-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(N)CCNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C14H22N2OS/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyWEXYJEJFTKACIB-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.34
Rot. Bonds4

About N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 119495611) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID119495611
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(N)CCNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C14H22N2OS/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyWEXYJEJFTKACIB-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5R)-N-[(2R)-2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95787847
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
N-(3-aminobutyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 119498408
N-(3-aminobutyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide;hydrochloride
CID 119498407
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
(5S)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51941154

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 119495611) is N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(N)CCNC(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WEXYJEJFTKACIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-9-3-4-12-11(7-9)8-13(18-12)14(17)16-6-5-10(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 266.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).