5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C31H30N2O8S2 — CID 141479018

IUPAC5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccc(C)cc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H30N2O8S2/c1-17-7-9-18(10-8-17)16-42-31-33-32-25(43-31)15-40-30-27(34)26-21(36-3)13-20(35-2)14-22(26)41-28(30)19-11-23(37-4)29(39-6)24(12-19)38-5/h7-14H,15-16H2,1-6H3
InChIKeyNAQAJGXTRQGVOT-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.53
Rot. Bonds12

About 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 141479018) has the molecular formula C31H30N2O8S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID141479018
Molecular FormulaC31H30N2O8S2
Molecular Weight622.72 g/mol
Exact Mass622.14
IUPAC Name5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccc(C)cc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H30N2O8S2/c1-17-7-9-18(10-8-17)16-42-31-33-32-25(43-31)15-40-30-27(34)26-21(36-3)13-20(35-2)14-22(26)41-28(30)19-11-23(37-4)29(39-6)24(12-19)38-5/h7-14H,15-16H2,1-6H3
InChIKeyNAQAJGXTRQGVOT-UHFFFAOYSA-N
XLogP6.53
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 141479018) is 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccc(C)cc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is NAQAJGXTRQGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O8S2/c1-17-7-9-18(10-8-17)16-42-31-33-32-25(43-31)15-40-30-27(34)26-21(36-3)13-20(35-2)14-22(26)41-28(30)19-11-23(37-4)29(39-6)24(12-19)38-5/h7-14H,15-16H2,1-6H3.
What are the key properties of 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 622.72 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 141479018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).