5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H27NO2S — CID 65112473

IUPAC5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(O)(CC)CC)cc2C1
InChIInChI=1S/C17H27NO2S/c1-4-12-7-8-14-13(9-12)10-15(21-14)16(19)18-11-17(20,5-2)6-3/h10,12,20H,4-9,11H2,1-3H3,(H,18,19)
InChIKeySJMAALLPLUNOPL-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.54
Rot. Bonds6

About 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 65112473) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID65112473
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(O)(CC)CC)cc2C1
InChIInChI=1S/C17H27NO2S/c1-4-12-7-8-14-13(9-12)10-15(21-14)16(19)18-11-17(20,5-2)6-3/h10,12,20H,4-9,11H2,1-3H3,(H,18,19)
InChIKeySJMAALLPLUNOPL-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935490
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
N,5-diethyl-N-(2-hydroxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79376648
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43387363
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42997988

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 65112473) is 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)NCC(O)(CC)CC)cc2C1.
What is the InChIKey of 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SJMAALLPLUNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-12-7-8-14-13(9-12)10-15(21-14)16(19)18-11-17(20,5-2)6-3/h10,12,20H,4-9,11H2,1-3H3,(H,18,19).
What are the key properties of 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 309.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 65112473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).