2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H14N4OS2 — CID 47240070

IUPAC2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(C)Cc3ccsc3)nc2s1
InChIInChI=1S/C13H14N4OS2/c1-9-15-17-12(18)5-11(14-13(17)20-9)7-16(2)6-10-3-4-19-8-10/h3-5,8H,6-7H2,1-2H3
InChIKeyBWLQWFSEHUOZAM-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.15
Rot. Bonds4

About 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47240070) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47240070
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(C)Cc3ccsc3)nc2s1
InChIInChI=1S/C13H14N4OS2/c1-9-15-17-12(18)5-11(14-13(17)20-9)7-16(2)6-10-3-4-19-8-10/h3-5,8H,6-7H2,1-2H3
InChIKeyBWLQWFSEHUOZAM-UHFFFAOYSA-N
XLogP2.15
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47240070) is 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN(C)Cc3ccsc3)nc2s1.
What is the InChIKey of 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BWLQWFSEHUOZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-9-15-17-12(18)5-11(14-13(17)20-9)7-16(2)6-10-3-4-19-8-10/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 306.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[methyl(thiophen-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47240070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).