[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C23H27NO4S — CID 16556419

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16556419) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 16556419
• Molecular Formula: C23H27NO4S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.17
• IUPAC Name: [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC(CC)C3)cc1
• InChI: InChI=1S/C23H27NO4S/c1-3-5-22(26)24-18-9-7-16(8-10-18)19(25)14-28-23(27)21-13-17-12-15(4-2)6-11-20(17)29-21/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,24,26)
• InChIKey: GKMWOEVQCVOISN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16556419) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc3c(s2)CCC(CC)C3)cc1.

What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is GKMWOEVQCVOISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-5-22(26)24-18-9-7-16(8-10-18)19(25)14-28-23(27)21-13-17-12-15(4-2)6-11-20(17)29-21/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,24,26).

What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16556419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).