2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H40N2O2S — CID 4278594

IUPAC2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)CC)C2
InChIInChI=1S/C24H40N2O2S/c1-5-7-8-9-10-11-12-13-20(27)26-23-21(22(25)28)18-15-14-17(16-19(18)29-23)24(3,4)6-2/h17H,5-16H2,1-4H3,(H2,25,28)(H,26,27)
InChIKeyICYSAXILHKMLRX-UHFFFAOYSA-N
MW420.66 g/mol
LogP6.47
Rot. Bonds12

About 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4278594) has the molecular formula C24H40N2O2S and a molecular weight of 420.66 g/mol. Its IUPAC name is 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4278594
Molecular FormulaC24H40N2O2S
Molecular Weight420.66 g/mol
Exact Mass420.28
IUPAC Name2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)CC)C2
InChIInChI=1S/C24H40N2O2S/c1-5-7-8-9-10-11-12-13-20(27)26-23-21(22(25)28)18-15-14-17(16-19(18)29-23)24(3,4)6-2/h17H,5-16H2,1-4H3,(H2,25,28)(H,26,27)
InChIKeyICYSAXILHKMLRX-UHFFFAOYSA-N
XLogP6.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753
(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6974784
6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4196155
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3569265
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17378821

Frequently Asked Questions

What is the IUPAC name of 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4278594) is 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)CC)C2.
What is the InChIKey of 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ICYSAXILHKMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2S/c1-5-7-8-9-10-11-12-13-20(27)26-23-21(22(25)28)18-15-14-17(16-19(18)29-23)24(3,4)6-2/h17H,5-16H2,1-4H3,(H2,25,28)(H,26,27).
What are the key properties of 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.66 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4278594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).