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

C24H27N3O4S2 — CID 87212491

About [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87212491) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 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]methyl 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 87212491
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COCC1CCCN1C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3ccsc3)c2C#N)C1
• InChI: InChI=1S/C24H27N3O4S2/c1-30-14-18-3-2-9-27(18)24(29)31-13-17-4-6-19-20(12-25)23(33-21(19)11-17)26-22(28)7-5-16-8-10-32-15-16/h5,7-8,10,15,17-18H,2-4,6,9,11,13-14H2,1H3,(H,26,28)/b7-5+
• InChIKey: JQJZJCOEXKVLNM-FNORWQNLSA-N
• XLogP: 4.69
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.69
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]methyl 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 87212491) is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1CCCN1C(=O)OCC1CCc2c(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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is JQJZJCOEXKVLNM-FNORWQNLSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-30-14-18-3-2-9-27(18)24(29)31-13-17-4-6-19-20(12-25)23(33-21(19)11-17)26-22(28)7-5-16-8-10-32-15-16/h5,7-8,10,15,17-18H,2-4,6,9,11,13-14H2,1H3,(H,26,28)/b7-5+.

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]methyl 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.69, 7 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]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87212491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).