[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate

C25H25N5O3S — CID 58152356

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate (PubChem CID 58152356) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
• PubChem CID: 58152356
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
• SMILES: Cn1nccc1CCC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
• InChI: InChI=1S/C25H25N5O3S/c1-30-19(10-12-28-30)6-9-24(32)33-16-18-4-7-20-21(14-26)25(34-22(20)13-18)29-23(31)8-5-17-3-2-11-27-15-17/h2-3,5,8,10-12,15,18H,4,6-7,9,13,16H2,1H3,(H,29,31)/b8-5+
• InChIKey: RLPOGQZPVJPIBJ-VMPITWQZSA-N
• XLogP: 3.68
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?

The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate (CID 58152356) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?

The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate is Cn1nccc1CCC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.

What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?

The InChIKey is RLPOGQZPVJPIBJ-VMPITWQZSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-30-19(10-12-28-30)6-9-24(32)33-16-18-4-7-20-21(14-26)25(34-22(20)13-18)29-23(31)8-5-17-3-2-11-27-15-17/h2-3,5,8,10-12,15,18H,4,6-7,9,13,16H2,1H3,(H,29,31)/b8-5+.

What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate has a molecular weight of 475.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 58152356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).