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

C₂₃H₂₅N₃O₅S — CID 87212690

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate (PubChem CID 87212690) has the molecular formula C₂₃H₂₅N₃O₅S and a molecular weight of 455.54 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
• PubChem CID: 87212690
• Molecular Formula: C₂₃H₂₅N₃O₅S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccoc2)sc2c1CCC(COC(=O)N1CCCC(O)C1)C2
• InChI: InChI=1S/C23H25N3O5S/c24-11-19-18-5-3-16(14-31-23(29)26-8-1-2-17(27)12-26)10-20(18)32-22(19)25-21(28)6-4-15-7-9-30-13-15/h4,6-7,9,13,16-17,27H,1-3,5,8,10,12,14H2,(H,25,28)/b6-4+
• InChIKey: ZXPPYFODNAPSQH-GQCTYLIASA-N
• XLogP: 3.56
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.56
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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate (CID 87212690) is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccoc2)sc2c1CCC(COC(=O)N1CCCC(O)C1)C2.

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

The InChIKey is ZXPPYFODNAPSQH-GQCTYLIASA-N. The full InChI is InChI=1S/C23H25N3O5S/c24-11-19-18-5-3-16(14-31-23(29)26-8-1-2-17(27)12-26)10-20(18)32-22(19)25-21(28)6-4-15-7-9-30-13-15/h4,6-7,9,13,16-17,27H,1-3,5,8,10,12,14H2,(H,25,28)/b6-4+.

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.56, 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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 87212690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87212690 — identifiers, structure, computed properties (public domain)

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