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

C29H33N3O3S — CID 58152192

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate (PubChem CID 58152192) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
• PubChem CID: 58152192
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
• SMILES: CCn1nccc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C29H33N3O3S/c1-3-32-23(13-14-31-32)10-12-29(34)35-19-21-9-11-25-26(18-30)28(36-27(25)16-21)17-24(33)15-20(2)22-7-5-4-6-8-22/h4-8,13-14,20-21H,3,9-12,15-17,19H2,1-2H3
• InChIKey: BLXKRRDWRHVBOX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate (CID 58152192) is [3-cyano-2-(2-oxo-4-phenylpentyl)-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-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate is CCn1nccc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1.

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

The InChIKey is BLXKRRDWRHVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-3-32-23(13-14-31-32)10-12-29(34)35-19-21-9-11-25-26(18-30)28(36-27(25)16-21)17-24(33)15-20(2)22-7-5-4-6-8-22/h4-8,13-14,20-21H,3,9-12,15-17,19H2,1-2H3.

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate has a molecular weight of 503.67 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate is sourced from PubChem (CID 58152192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).