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

C26H29N3O4S — CID 58152119

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

[3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 58152119) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate
• PubChem CID: 58152119
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate
• SMILES: Cc1ccncc1/C=C/C(=O)Cc1sc2c(c1C#N)CCC(COC(=O)N1CCC(O)CC1)C2
• InChI: InChI=1S/C26H29N3O4S/c1-17-6-9-28-15-19(17)3-4-21(31)13-25-23(14-27)22-5-2-18(12-24(22)34-25)16-33-26(32)29-10-7-20(30)8-11-29/h3-4,6,9,15,18,20,30H,2,5,7-8,10-13,16H2,1H3/b4-3+
• InChIKey: MFPKARBXIVCVHN-ONEGZZNKSA-N
• XLogP: 3.85
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.85
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)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate (CID 58152119) is [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Cc1sc2c(c1C#N)CCC(COC(=O)N1CCC(O)CC1)C2.

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

The InChIKey is MFPKARBXIVCVHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17-6-9-28-15-19(17)3-4-21(31)13-25-23(14-27)22-5-2-18(12-24(22)34-25)16-33-26(32)29-10-7-20(30)8-11-29/h3-4,6,9,15,18,20,30H,2,5,7-8,10-13,16H2,1H3/b4-3+.

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

[3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58152119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).