[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate

C20H22N4O3S — CID 71125731

About [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate (PubChem CID 71125731) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
• PubChem CID: 71125731
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
• SMILES: Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC1)C2
• InChI: InChI=1S/C20H22N4O3S/c21-18-15-6-5-14(27-20(26)24-9-2-10-24)11-16(15)28-19(18)23-17(25)7-4-13-3-1-8-22-12-13/h1,3-4,7-8,12,14H,2,5-6,9-11,21H2,(H,23,25)/b7-4+
• InChIKey: HSGOPYVPUQFVGT-QPJJXVBHSA-N
• XLogP: 3.08
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate?

The IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate (CID 71125731) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate.

What is the SMILES notation for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate?

The canonical SMILES for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate is Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC1)C2.

What is the InChIKey of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate?

The InChIKey is HSGOPYVPUQFVGT-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H22N4O3S/c21-18-15-6-5-14(27-20(26)24-9-2-10-24)11-16(15)28-19(18)23-17(25)7-4-13-3-1-8-22-12-13/h1,3-4,7-8,12,14H,2,5-6,9-11,21H2,(H,23,25)/b7-4+.

What are the key properties of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate?

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate is sourced from PubChem (CID 71125731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).