2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate

C66H50N2O6S5 — CID 176804796

About 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 176804796) has the molecular formula C66H50N2O6S5 and a molecular weight of 1127.47 g/mol. Its IUPAC name is 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
• PubChem CID: 176804796
• Molecular Formula: C66H50N2O6S5
• Molecular Weight: 1127.47 g/mol
• Exact Mass: 1126.23
• IUPAC Name: 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCC(COC(=O)Nc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1ccccc1-c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C66H50N2O6S5/c1-2-60(69)72-35-34-67-64(70)73-38-66(40-75-45-19-12-17-43(37-45)47-25-14-27-54-50-22-5-9-32-58(50)78-62(47)54,41-76-56-30-7-3-20-48(56)52-28-15-29-55-51-23-6-10-33-59(51)79-63(52)55)39-74-65(71)68-44-18-11-16-42(36-44)46-24-13-26-53-49-21-4-8-31-57(49)77-61(46)53/h2-33,36-37H,1,34-35,38-41H2,(H,67,70)(H,68,71)
• InChIKey: SFAKRWKCUJMSMO-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.47
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate (CID 176804796) is 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(COC(=O)Nc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1ccccc1-c1cccc2c1sc1ccccc12.

What is the InChIKey of 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate?

The InChIKey is SFAKRWKCUJMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2O6S5/c1-2-60(69)72-35-34-67-64(70)73-38-66(40-75-45-19-12-17-43(37-45)47-25-14-27-54-50-22-5-9-32-58(50)78-62(47)54,41-76-56-30-7-3-20-48(56)52-28-15-29-55-51-23-6-10-33-59(51)79-63(52)55)39-74-65(71)68-44-18-11-16-42(36-44)46-24-13-26-53-49-21-4-8-31-57(49)77-61(46)53/h2-33,36-37H,1,34-35,38-41H2,(H,67,70)(H,68,71).

What are the key properties of 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate?

2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 1127.47 g/mol, XLogP of 18.37, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 176804796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).