[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C24H29NO4S — CID 7363481

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363481) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7363481
• Molecular Formula: C24H29NO4S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.18
• IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC[C@@H]1CCc2sc(C(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)cc2C1
• InChI: InChI=1S/C24H29NO4S/c1-4-16-5-10-21-18(12-16)13-22(30-21)24(28)29-14-20(26)17-6-8-19(9-7-17)25-23(27)11-15(2)3/h6-9,13,15-16H,4-5,10-12,14H2,1-3H3,(H,25,27)/t16-/m1/s1
• InChIKey: OIFDQEZQTZKJPI-MRXNPFEDSA-N
• XLogP: 5.29
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363481) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H]1CCc2sc(C(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)cc2C1.

What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is OIFDQEZQTZKJPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-4-16-5-10-21-18(12-16)13-22(30-21)24(28)29-14-20(26)17-6-8-19(9-7-17)25-23(27)11-15(2)3/h6-9,13,15-16H,4-5,10-12,14H2,1-3H3,(H,25,27)/t16-/m1/s1.

What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).