[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate

C23H25N3O4S2 — CID 87212926

About [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87212926) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 87212926
• Molecular Formula: C23H25N3O4S2
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.13
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COCC1CCCN1C(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccsc3)c2C#N)C1
• InChI: InChI=1S/C23H25N3O4S2/c1-29-13-16-3-2-9-26(16)23(28)30-17-5-6-18-19(12-24)22(32-20(18)11-17)25-21(27)7-4-15-8-10-31-14-15/h4,7-8,10,14,16-17H,2-3,5-6,9,11,13H2,1H3,(H,25,27)/b7-4+
• InChIKey: PZQNMJGANMYVRT-QPJJXVBHSA-N
• XLogP: 4.44
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.44
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-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 87212926) is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1CCCN1C(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccsc3)c2C#N)C1.

What is the InChIKey of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is PZQNMJGANMYVRT-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-29-13-16-3-2-9-26(16)23(28)30-17-5-6-18-19(12-24)22(32-20(18)11-17)25-21(27)7-4-15-8-10-31-14-15/h4,7-8,10,14,16-17H,2-3,5-6,9,11,13H2,1H3,(H,25,27)/b7-4+.

What are the key properties of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate?

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 4.44, 6 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-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87212926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).