3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C20H14N4O2S3 — CID 42892449

IUPAC3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C20H14N4O2S3/c1-23-18(26)14-10-15(12-5-3-2-4-6-12)29-17(14)22-19(23)28-11-13-9-16(25)24-7-8-27-20(24)21-13/h2-10H,11H2,1H3
InChIKeyGBSKQMPZASSTAA-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.02
Rot. Bonds4

About 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42892449) has the molecular formula C20H14N4O2S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID42892449
Molecular FormulaC20H14N4O2S3
Molecular Weight438.56 g/mol
Exact Mass438.03
IUPAC Name3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C20H14N4O2S3/c1-23-18(26)14-10-15(12-5-3-2-4-6-12)29-17(14)22-19(23)28-11-13-9-16(25)24-7-8-27-20(24)21-13/h2-10H,11H2,1H3
InChIKeyGBSKQMPZASSTAA-UHFFFAOYSA-N
XLogP4.02
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
N-methyl-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 29384962
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794
7-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659644
2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190215
7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3251293
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
7-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51184904
7-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2639763

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 42892449) is 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GBSKQMPZASSTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S3/c1-23-18(26)14-10-15(12-5-3-2-4-6-12)29-17(14)22-19(23)28-11-13-9-16(25)24-7-8-27-20(24)21-13/h2-10H,11H2,1H3.
What are the key properties of 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42892449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).