[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate

C29H34N4O4S — CID 58152188

About [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate (PubChem CID 58152188) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
• PubChem CID: 58152188
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)CCc1ccnn1CC)C2
• InChI: InChI=1S/C29H34N4O4S/c1-3-33-22(15-16-31-33)11-14-28(35)37-19-20-9-12-23-24(18-30)29(38-26(23)17-20)32-27(34)13-10-21-7-5-6-8-25(21)36-4-2/h5-8,15-16,20H,3-4,9-14,17,19H2,1-2H3,(H,32,34)
• InChIKey: ZICGLMYYNZZGHL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate?

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate (CID 58152188) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate.

What is the SMILES notation for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate?

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)CCc1ccnn1CC)C2.

What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate?

The InChIKey is ZICGLMYYNZZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-3-33-22(15-16-31-33)11-14-28(35)37-19-20-9-12-23-24(18-30)29(38-26(23)17-20)32-27(34)13-10-21-7-5-6-8-25(21)36-4-2/h5-8,15-16,20H,3-4,9-14,17,19H2,1-2H3,(H,32,34).

What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate?

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate has a molecular weight of 534.68 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate is sourced from PubChem (CID 58152188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).