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

C30H30N2O12S3 — CID 163213520

IUPAC[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(COS(=O)(=O)c4cccs4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H30N2O12S3/c1-36-18-14-19(37-2)25-20(15-18)43-27(17-12-21(38-3)28(40-5)22(13-17)39-4)29(26(25)33)41-9-7-11-46-30-32-31-23(44-30)16-42-47(34,35)24-8-6-10-45-24/h6,8,10,12-15H,7,9,11,16H2,1-5H3
InChIKeyOZVLWAAQWGUUGR-UHFFFAOYSA-N
MW706.77 g/mol
LogP5.41
Rot. Bonds16

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

[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate (PubChem CID 163213520) has the molecular formula C30H30N2O12S3 and a molecular weight of 706.77 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]methyl thiophene-2-sulfonate.

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]methyl thiophene-2-sulfonate
PubChem CID163213520
Molecular FormulaC30H30N2O12S3
Molecular Weight706.77 g/mol
Exact Mass706.10
IUPAC Name[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(COS(=O)(=O)c4cccs4)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H30N2O12S3/c1-36-18-14-19(37-2)25-20(15-18)43-27(17-12-21(38-3)28(40-5)22(13-17)39-4)29(26(25)33)41-9-7-11-46-30-32-31-23(44-30)16-42-47(34,35)24-8-6-10-45-24/h6,8,10,12-15H,7,9,11,16H2,1-5H3
InChIKeyOZVLWAAQWGUUGR-UHFFFAOYSA-N
XLogP5.41
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 55.41
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-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate?
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]methyl thiophene-2-sulfonate (CID 163213520) is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate.
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]methyl thiophene-2-sulfonate?
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]methyl thiophene-2-sulfonate is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(COS(=O)(=O)c4cccs4)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]methyl thiophene-2-sulfonate?
The InChIKey is OZVLWAAQWGUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O12S3/c1-36-18-14-19(37-2)25-20(15-18)43-27(17-12-21(38-3)28(40-5)22(13-17)39-4)29(26(25)33)41-9-7-11-46-30-32-31-23(44-30)16-42-47(34,35)24-8-6-10-45-24/h6,8,10,12-15H,7,9,11,16H2,1-5H3.
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]methyl thiophene-2-sulfonate?
[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl thiophene-2-sulfonate has a molecular weight of 706.77 g/mol, XLogP of 5.41, 16 rotatable bonds, 0 hydrogen bond donors, and 16 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]methyl thiophene-2-sulfonate is sourced from PubChem (CID 163213520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).