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

C26H24N4O3S — CID 58152230

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate (PubChem CID 58152230) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 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-pyridin-2-ylpropanoate.

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-pyridin-2-ylpropanoate
• PubChem CID: 58152230
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate
• SMILES: N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CCc1ccccn1)C2
• InChI: InChI=1S/C26H24N4O3S/c27-15-22-21-9-6-19(17-33-25(32)11-8-20-5-1-2-13-29-20)14-23(21)34-26(22)30-24(31)10-7-18-4-3-12-28-16-18/h1-5,7,10,12-13,16,19H,6,8-9,11,14,17H2,(H,30,31)/b10-7+
• InChIKey: GITRNNBZTGFQPV-JXMROGBWSA-N
• XLogP: 4.34
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyridin-2-ylpropanoate?

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-pyridin-2-ylpropanoate (CID 58152230) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate.

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-pyridin-2-ylpropanoate?

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-pyridin-2-ylpropanoate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CCc1ccccn1)C2.

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-pyridin-2-ylpropanoate?

The InChIKey is GITRNNBZTGFQPV-JXMROGBWSA-N. The full InChI is InChI=1S/C26H24N4O3S/c27-15-22-21-9-6-19(17-33-25(32)11-8-20-5-1-2-13-29-20)14-23(21)34-26(22)30-24(31)10-7-18-4-3-12-28-16-18/h1-5,7,10,12-13,16,19H,6,8-9,11,14,17H2,(H,30,31)/b10-7+.

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-pyridin-2-ylpropanoate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate has a molecular weight of 472.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-2-ylpropanoate is sourced from PubChem (CID 58152230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).