6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C27H28N2O3S2 — CID 4540419

IUPAC6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)c3cc(C)c(C)cc3C)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C27H28N2O3S2/c1-7-23-18(5)24-25(34-23)28-27(29(26(24)31)19-9-8-10-20(13-19)32-6)33-14-22(30)21-12-16(3)15(2)11-17(21)4/h8-13H,7,14H2,1-6H3
InChIKeyYCCNOIYYPCTBEL-UHFFFAOYSA-N
MW492.67 g/mol
LogP6.23
Rot. Bonds7

About 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4540419) has the molecular formula C27H28N2O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID4540419
Molecular FormulaC27H28N2O3S2
Molecular Weight492.67 g/mol
Exact Mass492.15
IUPAC Name6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)c3cc(C)c(C)cc3C)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIInChI=1S/C27H28N2O3S2/c1-7-23-18(5)24-25(34-23)28-27(29(26(24)31)19-9-8-10-20(13-19)32-6)33-14-22(30)21-12-16(3)15(2)11-17(21)4/h8-13H,7,14H2,1-6H3
InChIKeyYCCNOIYYPCTBEL-UHFFFAOYSA-N
XLogP6.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[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-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 3927829
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3586237
N-carbamoyl-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 4990630
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
N-(ethylcarbamoyl)-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 3942794
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3899789
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCC(=O)c3cc(C)c(C)cc3C)n(-c3cccc(OC)c3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YCCNOIYYPCTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S2/c1-7-23-18(5)24-25(34-23)28-27(29(26(24)31)19-9-8-10-20(13-19)32-6)33-14-22(30)21-12-16(3)15(2)11-17(21)4/h8-13H,7,14H2,1-6H3.
What are the key properties of 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 492.67 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4540419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).