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

C33H34N2O12S2 — CID 163213511

IUPACmethyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O12S2/c1-39-20-17-22(40-2)27-23(18-20)46-29(19-15-24(41-3)30(43-5)25(16-19)42-4)31(28(27)36)45-13-9-10-14-48-33-35-34-32(47-33)21-11-7-8-12-26(21)49(37,38)44-6/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3
InChIKeyPCKMDJHOHNSLRJ-UHFFFAOYSA-N
MW714.77 g/mol
LogP5.84
Rot. Bonds16

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

methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate (PubChem CID 163213511) has the molecular formula C33H34N2O12S2 and a molecular weight of 714.77 g/mol. Its IUPAC name is methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate
PubChem CID163213511
Molecular FormulaC33H34N2O12S2
Molecular Weight714.77 g/mol
Exact Mass714.16
IUPAC Namemethyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O12S2/c1-39-20-17-22(40-2)27-23(18-20)46-29(19-15-24(41-3)30(43-5)25(16-19)42-4)31(28(27)36)45-13-9-10-14-48-33-35-34-32(47-33)21-11-7-8-12-26(21)49(37,38)44-6/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3
InChIKeyPCKMDJHOHNSLRJ-UHFFFAOYSA-N
XLogP5.84
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate?
The IUPAC name of methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate (CID 163213511) is methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate.
What is the SMILES notation for methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate?
The canonical SMILES for methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate?
The InChIKey is PCKMDJHOHNSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O12S2/c1-39-20-17-22(40-2)27-23(18-20)46-29(19-15-24(41-3)30(43-5)25(16-19)42-4)31(28(27)36)45-13-9-10-14-48-33-35-34-32(47-33)21-11-7-8-12-26(21)49(37,38)44-6/h7-8,11-12,15-18H,9-10,13-14H2,1-6H3.
What are the key properties of methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate?
methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate has a molecular weight of 714.77 g/mol, XLogP of 5.84, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate is sourced from PubChem (CID 163213511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).