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

C24H26N4O4S — CID 24769194

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

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate (PubChem CID 24769194) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate
• PubChem CID: 24769194
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate
• SMILES: Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC(O)C1)C2
• InChI: InChI=1S/C24H26N4O4S/c1-15-8-9-26-13-16(15)4-7-22(30)27-23-20(12-25)19-6-5-18(11-21(19)33-23)32-24(31)28-10-2-3-17(29)14-28/h4,7-9,13,17-18,29H,2-3,5-6,10-11,14H2,1H3,(H,27,30)/b7-4+
• InChIKey: GHAWRFNNWFXYCO-QPJJXVBHSA-N
• XLogP: 3.43
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.43
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-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate (CID 24769194) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC(O)C1)C2.

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

The InChIKey is GHAWRFNNWFXYCO-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15-8-9-26-13-16(15)4-7-22(30)27-23-20(12-25)19-6-5-18(11-21(19)33-23)32-24(31)28-10-2-3-17(29)14-28/h4,7-9,13,17-18,29H,2-3,5-6,10-11,14H2,1H3,(H,27,30)/b7-4+.

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

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.43, 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-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 24769194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).