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

C31H32N2O12S3 — CID 163213518

IUPAC[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(COS(=O)(=O)c4cccs4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H32N2O12S3/c1-37-19-15-20(38-2)26-21(16-19)44-28(18-13-22(39-3)29(41-5)23(14-18)40-4)30(27(26)34)42-10-6-7-11-47-31-33-32-24(45-31)17-43-48(35,36)25-9-8-12-46-25/h8-9,12-16H,6-7,10-11,17H2,1-5H3
InChIKeyYOTRVJSEPBQHHB-UHFFFAOYSA-N
MW720.80 g/mol
LogP5.80
Rot. Bonds17

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

[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate (PubChem CID 163213518) has the molecular formula C31H32N2O12S3 and a molecular weight of 720.80 g/mol. Its IUPAC name is [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate.

Molecular Properties

Compound Name[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
PubChem CID163213518
Molecular FormulaC31H32N2O12S3
Molecular Weight720.80 g/mol
Exact Mass720.11
IUPAC Name[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCSc3nnc(COS(=O)(=O)c4cccs4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H32N2O12S3/c1-37-19-15-20(38-2)26-21(16-19)44-28(18-13-22(39-3)29(41-5)23(14-18)40-4)30(27(26)34)42-10-6-7-11-47-31-33-32-24(45-31)17-43-48(35,36)25-9-8-12-46-25/h8-9,12-16H,6-7,10-11,17H2,1-5H3
InChIKeyYOTRVJSEPBQHHB-UHFFFAOYSA-N
XLogP5.80
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate?
The IUPAC name of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate (CID 163213518) is [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate.
What is the SMILES notation for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate?
The canonical SMILES for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate is COc1cc(OC)c2c(=O)c(OCCCCSc3nnc(COS(=O)(=O)c4cccs4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate?
The InChIKey is YOTRVJSEPBQHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O12S3/c1-37-19-15-20(38-2)26-21(16-19)44-28(18-13-22(39-3)29(41-5)23(14-18)40-4)30(27(26)34)42-10-6-7-11-47-31-33-32-24(45-31)17-43-48(35,36)25-9-8-12-46-25/h8-9,12-16H,6-7,10-11,17H2,1-5H3.
What are the key properties of [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate?
[5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate has a molecular weight of 720.80 g/mol, XLogP of 5.80, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate is sourced from PubChem (CID 163213518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).