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

C23H24N4O3S — CID 24769193

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

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate (PubChem CID 24769193) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 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] pyrrolidine-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] pyrrolidine-1-carboxylate
• PubChem CID: 24769193
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
• SMILES: Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2
• InChI: InChI=1S/C23H24N4O3S/c1-15-8-9-25-14-16(15)4-7-21(28)26-22-19(13-24)18-6-5-17(12-20(18)31-22)30-23(29)27-10-2-3-11-27/h4,7-9,14,17H,2-3,5-6,10-12H2,1H3,(H,26,28)/b7-4+
• InChIKey: HBZXKDPCDMQPOQ-QPJJXVBHSA-N
• XLogP: 4.06
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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] pyrrolidine-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] pyrrolidine-1-carboxylate (CID 24769193) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-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] pyrrolidine-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] pyrrolidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)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] pyrrolidine-1-carboxylate?

The InChIKey is HBZXKDPCDMQPOQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-8-9-25-14-16(15)4-7-21(28)26-22-19(13-24)18-6-5-17(12-20(18)31-22)30-23(29)27-10-2-3-11-27/h4,7-9,14,17H,2-3,5-6,10-12H2,1H3,(H,26,28)/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] pyrrolidine-1-carboxylate?

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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] pyrrolidine-1-carboxylate is sourced from PubChem (CID 24769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).