N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C25H33N3O3S — CID 42908776

About N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 42908776) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 42908776
• Molecular Formula: C25H33N3O3S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H33N3O3S/c1-6-28(15-23(30)27-20-10-8-19(9-11-20)26-16(2)29)24(31)22-14-17-13-18(25(3,4)5)7-12-21(17)32-22/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H,26,29)(H,27,30)
• InChIKey: OZOYTLVLVBZEQU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 42908776) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2.

What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is OZOYTLVLVBZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-6-28(15-23(30)27-20-10-8-19(9-11-20)26-16(2)29)24(31)22-14-17-13-18(25(3,4)5)7-12-21(17)32-22/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H,26,29)(H,27,30).

What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42908776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).