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

C30H30N2O12S3 — CID 175222300

IUPAC[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-methylthiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4sccc4C)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H30N2O12S3/c1-16-8-11-45-28(16)47(34,35)44-29-31-32-30(43-29)46-10-7-9-41-27-24(33)23-19(37-3)14-18(36-2)15-20(23)42-25(27)17-12-21(38-4)26(40-6)22(13-17)39-5/h8,11-15H,7,9-10H2,1-6H3
InChIKeyRQOIBQMTMHXGSK-UHFFFAOYSA-N
MW706.77 g/mol
LogP5.58
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] 3-methylthiophene-2-sulfonate

[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-methylthiophene-2-sulfonate (PubChem CID 175222300) 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] 3-methylthiophene-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] 3-methylthiophene-2-sulfonate
PubChem CID175222300
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] 3-methylthiophene-2-sulfonate
SMILESCOc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4sccc4C)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H30N2O12S3/c1-16-8-11-45-28(16)47(34,35)44-29-31-32-30(43-29)46-10-7-9-41-27-24(33)23-19(37-3)14-18(36-2)15-20(23)42-25(27)17-12-21(38-4)26(40-6)22(13-17)39-5/h8,11-15H,7,9-10H2,1-6H3
InChIKeyRQOIBQMTMHXGSK-UHFFFAOYSA-N
XLogP5.58
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 55.58
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] 3-methylthiophene-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] 3-methylthiophene-2-sulfonate (CID 175222300) is [5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-methylthiophene-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] 3-methylthiophene-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] 3-methylthiophene-2-sulfonate is COc1cc(OC)c2c(=O)c(OCCCSc3nnc(OS(=O)(=O)c4sccc4C)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] 3-methylthiophene-2-sulfonate?
The InChIKey is RQOIBQMTMHXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O12S3/c1-16-8-11-45-28(16)47(34,35)44-29-31-32-30(43-29)46-10-7-9-41-27-24(33)23-19(37-3)14-18(36-2)15-20(23)42-25(27)17-12-21(38-4)26(40-6)22(13-17)39-5/h8,11-15H,7,9-10H2,1-6H3.
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] 3-methylthiophene-2-sulfonate?
[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl] 3-methylthiophene-2-sulfonate has a molecular weight of 706.77 g/mol, XLogP of 5.58, 15 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] 3-methylthiophene-2-sulfonate is sourced from PubChem (CID 175222300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).