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

C33H39NO2S — CID 54490513

IUPACN-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2ccc3cc(C=C(C)C=CC4=C(C)CCCC4(C)C)sc3c2)cc1
InChIInChI=1S/C33H39NO2S/c1-6-7-19-36-28-15-13-27(14-16-28)34-32(35)26-12-11-25-21-29(37-31(25)22-26)20-23(2)10-17-30-24(3)9-8-18-33(30,4)5/h10-17,20-22H,6-9,18-19H2,1-5H3,(H,34,35)
InChIKeyXVJYKUFKLBYGMS-UHFFFAOYSA-N
MW513.75 g/mol
LogP9.82
Rot. Bonds9

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

N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (PubChem CID 54490513) has the molecular formula C33H39NO2S and a molecular weight of 513.75 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
PubChem CID54490513
Molecular FormulaC33H39NO2S
Molecular Weight513.75 g/mol
Exact Mass513.27
IUPAC NameN-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2ccc3cc(C=C(C)C=CC4=C(C)CCCC4(C)C)sc3c2)cc1
InChIInChI=1S/C33H39NO2S/c1-6-7-19-36-28-15-13-27(14-16-28)34-32(35)26-12-11-25-21-29(37-31(25)22-26)20-23(2)10-17-30-24(3)9-8-18-33(30,4)5/h10-17,20-22H,6-9,18-19H2,1-5H3,(H,34,35)
InChIKeyXVJYKUFKLBYGMS-UHFFFAOYSA-N
XLogP9.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyhexyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
CID 54548979
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate
CID 54534501
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide
CID 16689709
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (CID 54490513) is N-(4-butoxyphenyl)-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-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is CCCCOc1ccc(NC(=O)c2ccc3cc(C=C(C)C=CC4=C(C)CCCC4(C)C)sc3c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The InChIKey is XVJYKUFKLBYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO2S/c1-6-7-19-36-28-15-13-27(14-16-28)34-32(35)26-12-11-25-21-29(37-31(25)22-26)20-23(2)10-17-30-24(3)9-8-18-33(30,4)5/h10-17,20-22H,6-9,18-19H2,1-5H3,(H,34,35).
What are the key properties of N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide has a molecular weight of 513.75 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 54490513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).