2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate

C31H36N2O8S4 — CID 155283600

About 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 155283600) has the molecular formula C31H36N2O8S4 and a molecular weight of 692.90 g/mol. Its IUPAC name is 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 155283600
• Molecular Formula: C31H36N2O8S4
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.14
• IUPAC Name: 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCCCSc1ccc2c(c1)Sc1ccc(SCCCOC(=O)NCCOC(=O)C(=C)C)cc1S2
• InChI: InChI=1S/C31H36N2O8S4/c1-4-28(34)38-15-11-32-30(36)40-13-5-17-42-22-7-9-24-26(19-22)44-25-10-8-23(20-27(25)45-24)43-18-6-14-41-31(37)33-12-16-39-29(35)21(2)3/h4,7-10,19-20H,1-2,5-6,11-18H2,3H3,(H,32,36)(H,33,37)
• InChIKey: UGABSKSQHWJMLW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 155283600) is 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=CC(=O)OCCNC(=O)OCCCSc1ccc2c(c1)Sc1ccc(SCCCOC(=O)NCCOC(=O)C(=C)C)cc1S2.

What is the InChIKey of 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is UGABSKSQHWJMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O8S4/c1-4-28(34)38-15-11-32-30(36)40-13-5-17-42-22-7-9-24-26(19-22)44-25-10-8-23(20-27(25)45-24)43-18-6-14-41-31(37)33-12-16-39-29(35)21(2)3/h4,7-10,19-20H,1-2,5-6,11-18H2,3H3,(H,32,36)(H,33,37).

What are the key properties of 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 692.90 g/mol, XLogP of 6.57, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155283600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).