2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H13N5O2S3 — CID 135680911

IUPAC2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C13H13N5O2S3/c1-3-21-13-17-18-10(20)5-8(15-12(18)23-13)6-22-11-14-7(2)4-9(19)16-11/h4-5H,3,6H2,1-2H3,(H,14,16,19)
InChIKeyRQDOZFQGIPKHRR-UHFFFAOYSA-N
MW367.48 g/mol
LogP1.95
Rot. Bonds5

About 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135680911) has the molecular formula C13H13N5O2S3 and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135680911
Molecular FormulaC13H13N5O2S3
Molecular Weight367.48 g/mol
Exact Mass367.02
IUPAC Name2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1
InChIInChI=1S/C13H13N5O2S3/c1-3-21-13-17-18-10(20)5-8(15-12(18)23-13)6-22-11-14-7(2)4-9(19)16-11/h4-5H,3,6H2,1-2H3,(H,14,16,19)
InChIKeyRQDOZFQGIPKHRR-UHFFFAOYSA-N
XLogP1.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-7-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135515063
2-ethyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135476884
2-[(4-Hydroxy-6-methylpyrimidin-2-ylthio)methylthio]-6-methylpyrimidin-4-ol
CID 135480928
7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135680913
6-Methyl-2-[({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]-3,4-dihydropyrimidin-4-one
CID 135680907
3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135680908
6-Methyl-2-({[2-(methylsulfanyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl}sulfanyl)-3,4-dihydropyrimidin-4-one
CID 135680910
6-Methyl-2-({[5-oxo-2-(propan-2-ylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl}sulfanyl)-3,4-dihydropyrimidin-4-one
CID 135680912
4-methyl-2-[(E)-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 135708756
6-Methyl-2-[({5-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]-3,4-dihydropyrimidin-4-one
CID 135893031
2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 137014941
2-[(1-Amino-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 1491861

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135680911) is 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCSc1nn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2s1.
What is the InChIKey of 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RQDOZFQGIPKHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S3/c1-3-21-13-17-18-10(20)5-8(15-12(18)23-13)6-22-11-14-7(2)4-9(19)16-11/h4-5H,3,6H2,1-2H3,(H,14,16,19).
What are the key properties of 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 367.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135680911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).