N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H22N2OS — CID 119547792

IUPACN-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCCc3ccc(N)cc3)cc2C1
InChIInChI=1S/C18H22N2OS/c1-12-2-7-16-14(10-12)11-17(22-16)18(21)20-9-8-13-3-5-15(19)6-4-13/h3-6,11-12H,2,7-10,19H2,1H3,(H,20,21)
InChIKeyWUXYXFBNSJTGRW-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.43
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 119547792) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID119547792
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCCc3ccc(N)cc3)cc2C1
InChIInChI=1S/C18H22N2OS/c1-12-2-7-16-14(10-12)11-17(22-16)18(21)20-9-8-13-3-5-15(19)6-4-13/h3-6,11-12H,2,7-10,19H2,1H3,(H,20,21)
InChIKeyWUXYXFBNSJTGRW-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
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
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6915602
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
(5S)-5-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25496172
5-methyl-N-(2-quinolin-8-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42935346
(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
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103767384
5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55510282

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 119547792) is N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NCCc3ccc(N)cc3)cc2C1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WUXYXFBNSJTGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-2-7-16-14(10-12)11-17(22-16)18(21)20-9-8-13-3-5-15(19)6-4-13/h3-6,11-12H,2,7-10,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119547792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).