[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate

C22H23N3O5S — CID 87212333

About [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 87212333) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 87212333
• Molecular Formula: C22H23N3O5S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.14
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(COC(=O)N1CCC(O)C1)C2
• InChI: InChI=1S/C22H23N3O5S/c23-11-18-17-5-3-14(13-30-22(28)25-8-7-15(26)12-25)10-19(17)31-21(18)24-20(27)6-4-16-2-1-9-29-16/h1-2,4,6,9,14-15,26H,3,5,7-8,10,12-13H2,(H,24,27)/b6-4+
• InChIKey: ADFRBOKBRGTIRI-GQCTYLIASA-N
• XLogP: 3.17
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate (CID 87212333) is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(COC(=O)N1CCC(O)C1)C2.

What is the InChIKey of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is ADFRBOKBRGTIRI-GQCTYLIASA-N. The full InChI is InChI=1S/C22H23N3O5S/c23-11-18-17-5-3-14(13-30-22(28)25-8-7-15(26)12-25)10-19(17)31-21(18)24-20(27)6-4-16-2-1-9-29-16/h1-2,4,6,9,14-15,26H,3,5,7-8,10,12-13H2,(H,24,27)/b6-4+.

What are the key properties of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate?

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 87212333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).