N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H19NO2S — CID 60700456

IUPACN-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCONC(=O)c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C13H19NO2S/c1-3-9-5-6-11-10(7-9)8-12(17-11)13(15)14-16-4-2/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyQTDBFGFBOPEVFI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.94
Rot. Bonds4

About N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60700456) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60700456
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCONC(=O)c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C13H19NO2S/c1-3-9-5-6-11-10(7-9)8-12(17-11)13(15)14-16-4-2/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyQTDBFGFBOPEVFI-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
[2-(ethoxycarbonylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363502
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60700456) is N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCONC(=O)c1cc2c(s1)CCC(CC)C2.
What is the InChIKey of N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QTDBFGFBOPEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-9-5-6-11-10(7-9)8-12(17-11)13(15)14-16-4-2/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60700456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).