6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C25H22N4O3S2 — CID 43033374

IUPAC6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3cc(=O)n4ccccc4n3)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H22N4O3S2/c1-4-19-15(2)22-23(34-19)27-25(29(24(22)31)17-8-7-9-18(13-17)32-3)33-14-16-12-21(30)28-11-6-5-10-20(28)26-16/h5-13H,4,14H2,1-3H3
InChIKeyXFKCOTVGCUHJSU-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.63
Rot. Bonds6

About 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 43033374) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID43033374
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3cc(=O)n4ccccc4n3)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C25H22N4O3S2/c1-4-19-15(2)22-23(34-19)27-25(29(24(22)31)17-8-7-9-18(13-17)32-3)33-14-16-12-21(30)28-11-6-5-10-20(28)26-16/h5-13H,4,14H2,1-3H3
InChIKeyXFKCOTVGCUHJSU-UHFFFAOYSA-N
XLogP4.63
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 2396290
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 3927829
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4540419
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 35968646
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3586237
N-(ethylcarbamoyl)-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 3942794
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
N-carbamoyl-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 4990630
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5005020
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 43033374) is 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCc3cc(=O)n4ccccc4n3)n(-c3cccc(OC)c3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XFKCOTVGCUHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-4-19-15(2)22-23(34-19)27-25(29(24(22)31)17-8-7-9-18(13-17)32-3)33-14-16-12-21(30)28-11-6-5-10-20(28)26-16/h5-13H,4,14H2,1-3H3.
What are the key properties of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 490.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43033374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).