7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H14N4O4S2 — CID 7519902

IUPAC7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIInChI=1S/C15H14N4O4S2/c1-8-13(21)19-14(17-16-8)25-15(18-19)24-7-10(20)9-4-5-11(22-2)12(6-9)23-3/h4-6H,7H2,1-3H3
InChIKeyFOTHILYUYDWOJN-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.85
Rot. Bonds6

About 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519902) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519902
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIInChI=1S/C15H14N4O4S2/c1-8-13(21)19-14(17-16-8)25-15(18-19)24-7-10(20)9-4-5-11(22-2)12(6-9)23-3/h4-6H,7H2,1-3H3
InChIKeyFOTHILYUYDWOJN-UHFFFAOYSA-N
XLogP1.85
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519902) is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is FOTHILYUYDWOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2/c1-8-13(21)19-14(17-16-8)25-15(18-19)24-7-10(20)9-4-5-11(22-2)12(6-9)23-3/h4-6H,7H2,1-3H3.
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 378.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).