3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one

C12H10BrN3OS2 — CID 166301450

IUPAC3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3sc(Br)nc3C)cnc2s1
InChIInChI=1S/C12H10BrN3OS2/c1-6-3-8-10(18-6)14-5-16(11(8)17)4-9-7(2)15-12(13)19-9/h3,5H,4H2,1-2H3
InChIKeyYMSIHRXCCVXZTJ-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.34
Rot. Bonds2

About 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one

3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 166301450) has the molecular formula C12H10BrN3OS2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID166301450
Molecular FormulaC12H10BrN3OS2
Molecular Weight356.27 g/mol
Exact Mass354.94
IUPAC Name3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3sc(Br)nc3C)cnc2s1
InChIInChI=1S/C12H10BrN3OS2/c1-6-3-8-10(18-6)14-5-16(11(8)17)4-9-7(2)15-12(13)19-9/h3,5H,4H2,1-2H3
InChIKeyYMSIHRXCCVXZTJ-UHFFFAOYSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one (CID 166301450) is 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(Cc3sc(Br)nc3C)cnc2s1.
What is the InChIKey of 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YMSIHRXCCVXZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS2/c1-6-3-8-10(18-6)14-5-16(11(8)17)4-9-7(2)15-12(13)19-9/h3,5H,4H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 356.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166301450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).