N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

C29H39NO2S — CID 54548979

IUPACN-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCCCCC(O)CNC(=O)c1ccc2cc(C=C(C)C=CC3=C(C)CCCC3(C)C)sc2c1
InChIInChI=1S/C29H39NO2S/c1-6-7-10-24(31)19-30-28(32)23-13-12-22-17-25(33-27(22)18-23)16-20(2)11-14-26-21(3)9-8-15-29(26,4)5/h11-14,16-18,24,31H,6-10,15,19H2,1-5H3,(H,30,32)
InChIKeyZIONVGOUGZQBQS-UHFFFAOYSA-N
MW465.70 g/mol
LogP7.67
Rot. Bonds9

About N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (PubChem CID 54548979) has the molecular formula C29H39NO2S and a molecular weight of 465.70 g/mol. Its IUPAC name is N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
PubChem CID54548979
Molecular FormulaC29H39NO2S
Molecular Weight465.70 g/mol
Exact Mass465.27
IUPAC NameN-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCCCCC(O)CNC(=O)c1ccc2cc(C=C(C)C=CC3=C(C)CCCC3(C)C)sc2c1
InChIInChI=1S/C29H39NO2S/c1-6-7-10-24(31)19-30-28(32)23-13-12-22-17-25(33-27(22)18-23)16-20(2)11-14-26-21(3)9-8-15-29(26,4)5/h11-14,16-18,24,31H,6-10,15,19H2,1-5H3,(H,30,32)
InChIKeyZIONVGOUGZQBQS-UHFFFAOYSA-N
XLogP7.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (CID 54548979) is N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is CCCCC(O)CNC(=O)c1ccc2cc(C=C(C)C=CC3=C(C)CCCC3(C)C)sc2c1.
What is the InChIKey of N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The InChIKey is ZIONVGOUGZQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2S/c1-6-7-10-24(31)19-30-28(32)23-13-12-22-17-25(33-27(22)18-23)16-20(2)11-14-26-21(3)9-8-15-29(26,4)5/h11-14,16-18,24,31H,6-10,15,19H2,1-5H3,(H,30,32).
What are the key properties of N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide has a molecular weight of 465.70 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 54548979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).