2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H28N2O3S — CID 71450519

IUPAC2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)11-14(21)20-17-15(16(22)19-9-10-23-4)12-7-5-6-8-13(12)24-17/h5-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyJMZOUTOPTOALNY-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.38
Rot. Bonds6

About 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 71450519) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID71450519
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C18H28N2O3S/c1-18(2,3)11-14(21)20-17-15(16(22)19-9-10-23-4)12-7-5-6-8-13(12)24-17/h5-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyJMZOUTOPTOALNY-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
2-amino-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2063322
Methyl (3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2887176
N-(2-hydroxyethyl)-N-methyl-2-[(phenylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1111969
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
4-(3-Methoxypropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2431987
3-(2-methoxyethyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3565925
2-[(2-Ethylbutanoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3652254
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 678521
N-propyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68908346
2-(Propoxycarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1586072
N-(2-aminoethyl)-2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2792206

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 71450519) is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCCC2.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JMZOUTOPTOALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-18(2,3)11-14(21)20-17-15(16(22)19-9-10-23-4)12-7-5-6-8-13(12)24-17/h5-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71450519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).