2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C26H28N2O4S2 — CID 3927829

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(OCCSc2nc3sc(CC)c(C)c3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H28N2O4S2/c1-5-22-17(3)23-24(34-22)27-26(28(25(23)29)18-8-7-9-21(16-18)30-4)33-15-14-32-20-12-10-19(11-13-20)31-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyZHCWYBWXUMSWGP-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.90
Rot. Bonds10

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3927829) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID3927829
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(OCCSc2nc3sc(CC)c(C)c3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H28N2O4S2/c1-5-22-17(3)23-24(34-22)27-26(28(25(23)29)18-8-7-9-21(16-18)30-4)33-15-14-32-20-12-10-19(11-13-20)31-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyZHCWYBWXUMSWGP-UHFFFAOYSA-N
XLogP5.90
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
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-carbamoyl-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 4990630
N-(ethylcarbamoyl)-2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 3942794
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3586237
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
methyl 2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 126122060
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 3927829) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is CCOc1ccc(OCCSc2nc3sc(CC)c(C)c3c(=O)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHCWYBWXUMSWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-5-22-17(3)23-24(34-22)27-26(28(25(23)29)18-8-7-9-21(16-18)30-4)33-15-14-32-20-12-10-19(11-13-20)31-6-2/h7-13,16H,5-6,14-15H2,1-4H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.65 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-6-ethyl-3-(3-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3927829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).