[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate

C22H21N3O3S2 — CID 89153081

About [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate

[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate (PubChem CID 89153081) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate.

Molecular Properties

• Compound Name: [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate
• PubChem CID: 89153081
• Molecular Formula: C22H21N3O3S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.10
• IUPAC Name: [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate
• SMILES: [H]/N=C(\N)C1Cc2c(OC(COC(=O)Nc3cccs3)c3ccccc3)cccc2S1
• InChI: InChI=1S/C22H21N3O3S2/c23-21(24)19-12-15-16(8-4-9-18(15)30-19)28-17(14-6-2-1-3-7-14)13-27-22(26)25-20-10-5-11-29-20/h1-11,17,19H,12-13H2,(H3,23,24)(H,25,26)
• InChIKey: GUVHLNRHDNBJTB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate?

The IUPAC name of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate (CID 89153081) is [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate.

What is the SMILES notation for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate?

The canonical SMILES for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate is [H]/N=C(\N)C1Cc2c(OC(COC(=O)Nc3cccs3)c3ccccc3)cccc2S1.

What is the InChIKey of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate?

The InChIKey is GUVHLNRHDNBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c23-21(24)19-12-15-16(8-4-9-18(15)30-19)28-17(14-6-2-1-3-7-14)13-27-22(26)25-20-10-5-11-29-20/h1-11,17,19H,12-13H2,(H3,23,24)(H,25,26).

What are the key properties of [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate?

[2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate has a molecular weight of 439.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-thiophen-2-ylcarbamate is sourced from PubChem (CID 89153081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).