methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate

C33H34N2O12S2 — CID 163213524

About methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate

methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate (PubChem CID 163213524) has the molecular formula C33H34N2O12S2 and a molecular weight of 714.77 g/mol. Its IUPAC name is methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate
• PubChem CID: 163213524
• Molecular Formula: C33H34N2O12S2
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.16
• IUPAC Name: methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate
• SMILES: COc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4cc(C)ccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C33H34N2O12S2/c1-18-9-10-26(49(37,38)44-7)21(13-18)32-34-35-33(47-32)48-12-8-11-45-31-28(36)27-22(40-3)16-20(39-2)17-23(27)46-29(31)19-14-24(41-4)30(43-6)25(15-19)42-5/h9-10,13-17H,8,11-12H2,1-7H3
• InChIKey: ZASOQVJTQPKTFE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 167.88 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate?

The IUPAC name of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate (CID 163213524) is methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate.

What is the SMILES notation for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate?

The canonical SMILES for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(-c4cc(C)ccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.

What is the InChIKey of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate?

The InChIKey is ZASOQVJTQPKTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O12S2/c1-18-9-10-26(49(37,38)44-7)21(13-18)32-34-35-33(47-32)48-12-8-11-45-31-28(36)27-22(40-3)16-20(39-2)17-23(27)46-29(31)19-14-24(41-4)30(43-6)25(15-19)42-5/h9-10,13-17H,8,11-12H2,1-7H3.

What are the key properties of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate?

methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate has a molecular weight of 714.77 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 163213524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).