7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H13N5OS2 — CID 43299556

IUPAC7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3ccncc3N)nc2s1
InChIInChI=1S/C13H13N5OS2/c1-2-11-17-18-12(19)5-8(16-13(18)21-11)7-20-10-3-4-15-6-9(10)14/h3-6H,2,7,14H2,1H3
InChIKeyIPVKECJLMQWIIU-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.98
Rot. Bonds4

About 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 43299556) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID43299556
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC Name7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3ccncc3N)nc2s1
InChIInChI=1S/C13H13N5OS2/c1-2-11-17-18-12(19)5-8(16-13(18)21-11)7-20-10-3-4-15-6-9(10)14/h3-6H,2,7,14H2,1H3
InChIKeyIPVKECJLMQWIIU-UHFFFAOYSA-N
XLogP1.98
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8004965
7-[(2-aminophenyl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938973
2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 7631076
7-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24579882
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81230773
2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94805982
7-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24579827
2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513548
7-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 24500183
2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 79131120
N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393
7-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 23613657

Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 43299556) is 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3ccncc3N)nc2s1.
What is the InChIKey of 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IPVKECJLMQWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-2-11-17-18-12(19)5-8(16-13(18)21-11)7-20-10-3-4-15-6-9(10)14/h3-6H,2,7,14H2,1H3.
What are the key properties of 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 319.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 43299556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).