2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

C27H27IN2O5S2 — CID 176920108

About 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (PubChem CID 176920108) has the molecular formula C27H27IN2O5S2 and a molecular weight of 650.56 g/mol. Its IUPAC name is 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.

Molecular Properties

• Compound Name: 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
• PubChem CID: 176920108
• Molecular Formula: C27H27IN2O5S2
• Molecular Weight: 650.56 g/mol
• Exact Mass: 650.04
• IUPAC Name: 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
• SMILES: [H]/N=C/c1c(NCCC)ccc(-c2cc3c(cc2C(=O)OCCSI)-c2sccc2CCO3)c1C(=O)OC
• InChI: InChI=1S/C27H27IN2O5S2/c1-3-8-30-22-5-4-17(24(21(22)15-29)27(32)33-2)18-14-23-20(13-19(18)26(31)35-10-12-37-28)25-16(6-9-34-23)7-11-36-25/h4-5,7,11,13-15,29-30H,3,6,8-10,12H2,1-2H3/b29-15+
• InChIKey: PQHOPWSXASPIFU-WKULSOCRSA-N
• XLogP: 6.86
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.56
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?

The IUPAC name of 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (CID 176920108) is 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.

What is the SMILES notation for 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?

The canonical SMILES for 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is [H]/N=C/c1c(NCCC)ccc(-c2cc3c(cc2C(=O)OCCSI)-c2sccc2CCO3)c1C(=O)OC.

What is the InChIKey of 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?

The InChIKey is PQHOPWSXASPIFU-WKULSOCRSA-N. The full InChI is InChI=1S/C27H27IN2O5S2/c1-3-8-30-22-5-4-17(24(21(22)15-29)27(32)33-2)18-14-23-20(13-19(18)26(31)35-10-12-37-28)25-16(6-9-34-23)7-11-36-25/h4-5,7,11,13-15,29-30H,3,6,8-10,12H2,1-2H3/b29-15+.

What are the key properties of 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?

2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate has a molecular weight of 650.56 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 176920108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).