5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H13N3OS3 — CID 4882329

IUPAC5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C13H13N3OS3/c1-6-4-18-13(14-6)19-5-9-15-11(17)10-7(2)8(3)20-12(10)16-9/h4H,5H2,1-3H3,(H,15,16,17)
InChIKeyLOYXADWSGFUSCJ-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.66
Rot. Bonds3

About 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4882329) has the molecular formula C13H13N3OS3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4882329
Molecular FormulaC13H13N3OS3
Molecular Weight323.47 g/mol
Exact Mass323.02
IUPAC Name5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C13H13N3OS3/c1-6-4-18-13(14-6)19-5-9-15-11(17)10-7(2)8(3)20-12(10)16-9/h4H,5H2,1-3H3,(H,15,16,17)
InChIKeyLOYXADWSGFUSCJ-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 4882329) is 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1.
What is the InChIKey of 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LOYXADWSGFUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS3/c1-6-4-18-13(14-6)19-5-9-15-11(17)10-7(2)8(3)20-12(10)16-9/h4H,5H2,1-3H3,(H,15,16,17).
What are the key properties of 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 323.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4882329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).