ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H33NO3S — CID 46095099

About ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095099) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 46095099
• Molecular Formula: C21H33NO3S
• Molecular Weight: 379.57 g/mol
• Exact Mass: 379.22
• IUPAC Name: ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C21H33NO3S/c1-8-25-19(24)17-14-10-9-13(21(5,6)7)11-15(14)26-18(17)22-16(23)12-20(2,3)4/h13H,8-12H2,1-7H3,(H,22,23)
• InChIKey: NTUNPZDCRWXCJT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095099) is ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NTUNPZDCRWXCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-8-25-19(24)17-14-10-9-13(21(5,6)7)11-15(14)26-18(17)22-16(23)12-20(2,3)4/h13H,8-12H2,1-7H3,(H,22,23).

What are the key properties of ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 379.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).