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

C22H23N3O5S — CID 87212815

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate (PubChem CID 87212815) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 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] 4-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] 4-hydroxypiperidine-1-carboxylate
• PubChem CID: 87212815
• Molecular Formula: C22H23N3O5S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.14
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccoc2)sc2c1CCC(OC(=O)N1CCC(O)CC1)C2
• InChI: InChI=1S/C22H23N3O5S/c23-12-18-17-3-2-16(30-22(28)25-8-5-15(26)6-9-25)11-19(17)31-21(18)24-20(27)4-1-14-7-10-29-13-14/h1,4,7,10,13,15-16,26H,2-3,5-6,8-9,11H2,(H,24,27)/b4-1+
• InChIKey: AOEHRKVTHQUQBV-DAFODLJHSA-N
• XLogP: 3.32
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.32
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] 4-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] 4-hydroxypiperidine-1-carboxylate (CID 87212815) is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-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] 4-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] 4-hydroxypiperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccoc2)sc2c1CCC(OC(=O)N1CCC(O)CC1)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] 4-hydroxypiperidine-1-carboxylate?

The InChIKey is AOEHRKVTHQUQBV-DAFODLJHSA-N. The full InChI is InChI=1S/C22H23N3O5S/c23-12-18-17-3-2-16(30-22(28)25-8-5-15(26)6-9-25)11-19(17)31-21(18)24-20(27)4-1-14-7-10-29-13-14/h1,4,7,10,13,15-16,26H,2-3,5-6,8-9,11H2,(H,24,27)/b4-1+.

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] 4-hydroxypiperidine-1-carboxylate?

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.32, 4 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] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 87212815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).