5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H31NOS — CID 3493825

IUPAC5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H31NOS/c1-13-5-8-16(9-6-13)21-19(22)18-12-14-11-15(20(2,3)4)7-10-17(14)23-18/h12-13,15-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyIAUJZVNUESZESW-UHFFFAOYSA-N
MW333.54 g/mol
LogP5.21
Rot. Bonds2

About 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 3493825) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID3493825
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC Name5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H31NOS/c1-13-5-8-16(9-6-13)21-19(22)18-12-14-11-15(20(2,3)4)7-10-17(14)23-18/h12-13,15-16H,5-11H2,1-4H3,(H,21,22)
InChIKeyIAUJZVNUESZESW-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652361
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 60607349
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-tert-butyl-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60609191
(5R)-N-(1-ethylpiperidin-4-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 27233300
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 3493825) is 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1.
What is the InChIKey of 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is IAUJZVNUESZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NOS/c1-13-5-8-16(9-6-13)21-19(22)18-12-14-11-15(20(2,3)4)7-10-17(14)23-18/h12-13,15-16H,5-11H2,1-4H3,(H,21,22).
What are the key properties of 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 333.54 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3493825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).