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

C30H28N2O8S2 — CID 141479019

IUPAC3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccccc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H28N2O8S2/c1-34-19-13-20(35-2)25-21(14-19)40-27(18-11-22(36-3)28(38-5)23(12-18)37-4)29(26(25)33)39-15-24-31-32-30(42-24)41-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChIKeyGVSQHVVLKVMNCP-UHFFFAOYSA-N
MW608.69 g/mol
LogP6.23
Rot. Bonds12

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

3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 141479019) has the molecular formula C30H28N2O8S2 and a molecular weight of 608.69 g/mol. Its IUPAC name is 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID141479019
Molecular FormulaC30H28N2O8S2
Molecular Weight608.69 g/mol
Exact Mass608.13
IUPAC Name3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccccc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C30H28N2O8S2/c1-34-19-13-20(35-2)25-21(14-19)40-27(18-11-22(36-3)28(38-5)23(12-18)37-4)29(26(25)33)39-15-24-31-32-30(42-24)41-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3
InChIKeyGVSQHVVLKVMNCP-UHFFFAOYSA-N
XLogP6.23
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 141479019) is 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCc3nnc(SCc4ccccc4)s3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is GVSQHVVLKVMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8S2/c1-34-19-13-20(35-2)25-21(14-19)40-27(18-11-22(36-3)28(38-5)23(12-18)37-4)29(26(25)33)39-15-24-31-32-30(42-24)41-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3.
What are the key properties of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 608.69 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 141479019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).