(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate

C17H17N3O4S2 — CID 7614229

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(SC)cc3OC)nc2s1
InChIInChI=1S/C17H17N3O4S2/c1-4-14-19-20-15(21)7-10(18-17(20)26-14)9-24-16(22)12-6-5-11(25-3)8-13(12)23-2/h5-8H,4,9H2,1-3H3
InChIKeySULKPZIDYFDADU-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.80
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7614229) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7614229
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(SC)cc3OC)nc2s1
InChIInChI=1S/C17H17N3O4S2/c1-4-14-19-20-15(21)7-10(18-17(20)26-14)9-24-16(22)12-6-5-11(25-3)8-13(12)23-2/h5-8H,4,9H2,1-3H3
InChIKeySULKPZIDYFDADU-UHFFFAOYSA-N
XLogP2.80
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate (CID 7614229) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate is CCc1nn2c(=O)cc(COC(=O)c3ccc(SC)cc3OC)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is SULKPZIDYFDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-4-14-19-20-15(21)7-10(18-17(20)26-14)9-24-16(22)12-6-5-11(25-3)8-13(12)23-2/h5-8H,4,9H2,1-3H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 391.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7614229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).