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

C32H32N2O12S2 — CID 163213519

IUPACmethyl 2-[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(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H32N2O12S2/c1-38-19-16-21(39-2)26-22(17-19)45-28(18-14-23(40-3)29(42-5)24(15-18)41-4)30(27(26)35)44-12-9-13-47-32-34-33-31(46-32)20-10-7-8-11-25(20)48(36,37)43-6/h7-8,10-11,14-17H,9,12-13H2,1-6H3
InChIKeyYEOCVZHCKYHDBW-UHFFFAOYSA-N
MW700.74 g/mol
LogP5.45
Rot. Bonds15

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

methyl 2-[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 163213519) has the molecular formula C32H32N2O12S2 and a molecular weight of 700.74 g/mol. Its IUPAC name is methyl 2-[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 Namemethyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate
PubChem CID163213519
Molecular FormulaC32H32N2O12S2
Molecular Weight700.74 g/mol
Exact Mass700.14
IUPAC Namemethyl 2-[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(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H32N2O12S2/c1-38-19-16-21(39-2)26-22(17-19)45-28(18-14-23(40-3)29(42-5)24(15-18)41-4)30(27(26)35)44-12-9-13-47-32-34-33-31(46-32)20-10-7-8-11-25(20)48(36,37)43-6/h7-8,10-11,14-17H,9,12-13H2,1-6H3
InChIKeyYEOCVZHCKYHDBW-UHFFFAOYSA-N
XLogP5.45
TPSA167.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 55.45
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-[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 methyl 2-[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 methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate (CID 163213519) is methyl 2-[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 methyl 2-[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 methyl 2-[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(-c4ccccc4S(=O)(=O)OC)o3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of methyl 2-[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 YEOCVZHCKYHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O12S2/c1-38-19-16-21(39-2)26-22(17-19)45-28(18-14-23(40-3)29(42-5)24(15-18)41-4)30(27(26)35)44-12-9-13-47-32-34-33-31(46-32)20-10-7-8-11-25(20)48(36,37)43-6/h7-8,10-11,14-17H,9,12-13H2,1-6H3.
What are the key properties of methyl 2-[5-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonate?
methyl 2-[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 700.74 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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 163213519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).