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

C18H16N4O2S3 — CID 2589460

IUPAC5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H16N4O2S3/c1-4-5-22-16(24)14-10(2)11(3)27-15(14)20-18(22)26-9-12-8-13(23)21-6-7-25-17(21)19-12/h4,6-8H,1,5,9H2,2-3H3
InChIKeyGDJZMGXJOYUQMB-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.62
Rot. Bonds5

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

5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2589460) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2589460
Molecular FormulaC18H16N4O2S3
Molecular Weight416.55 g/mol
Exact Mass416.04
IUPAC Name5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H16N4O2S3/c1-4-5-22-16(24)14-10(2)11(3)27-15(14)20-18(22)26-9-12-8-13(23)21-6-7-25-17(21)19-12/h4,6-8H,1,5,9H2,2-3H3
InChIKeyGDJZMGXJOYUQMB-UHFFFAOYSA-N
XLogP3.62
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[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

Related Compounds

2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
N-allyl-2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2131481
3-ethyl-2-(prop-2-en-1-ylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 1879062
3-Ethyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 800379
2-(5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 644587
ethyl (6,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 694417
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
CID 698664
3-ethyl-2-(ethylsulfanyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 933821

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2589460) is 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GDJZMGXJOYUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c1-4-5-22-16(24)14-10(2)11(3)27-15(14)20-18(22)26-9-12-8-13(23)21-6-7-25-17(21)19-12/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2589460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).