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

C31H30N2O12S2 — CID 175222303

IUPAC[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4ccccc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H30N2O12S2/c1-37-19-16-21(38-2)25-22(17-19)43-27(18-14-23(39-3)28(41-5)24(15-18)40-4)29(26(25)34)42-12-9-13-46-31-33-32-30(44-31)45-47(35,36)20-10-7-6-8-11-20/h6-8,10-11,14-17H,9,12-13H2,1-5H3
InChIKeyBOJCIZACZPDBQM-UHFFFAOYSA-N
MW686.72 g/mol
LogP5.21
Rot. Bonds15

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

[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate (PubChem CID 175222303) has the molecular formula C31H30N2O12S2 and a molecular weight of 686.72 g/mol. Its IUPAC name is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate
PubChem CID175222303
Molecular FormulaC31H30N2O12S2
Molecular Weight686.72 g/mol
Exact Mass686.12
IUPAC Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4ccccc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H30N2O12S2/c1-37-19-16-21(38-2)25-22(17-19)43-27(18-14-23(39-3)28(41-5)24(15-18)40-4)29(26(25)34)42-12-9-13-46-31-33-32-30(44-31)45-47(35,36)20-10-7-6-8-11-20/h6-8,10-11,14-17H,9,12-13H2,1-5H3
InChIKeyBOJCIZACZPDBQM-UHFFFAOYSA-N
XLogP5.21
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 55.21
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 [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate?
The IUPAC name of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate (CID 175222303) is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate.
What is the SMILES notation for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate?
The canonical SMILES for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4ccccc4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate?
The InChIKey is BOJCIZACZPDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O12S2/c1-37-19-16-21(38-2)25-22(17-19)43-27(18-14-23(39-3)28(41-5)24(15-18)40-4)29(26(25)34)42-12-9-13-46-31-33-32-30(44-31)45-47(35,36)20-10-7-6-8-11-20/h6-8,10-11,14-17H,9,12-13H2,1-5H3.
What are the key properties of [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate?
[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate has a molecular weight of 686.72 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] benzenesulfonate is sourced from PubChem (CID 175222303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).