2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide

C25H25N3O3S2 — CID 1021192

IUPAC2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C25H25N3O3S2/c1-5-17-9-11-19(12-10-17)28-24(30)22-15(2)16(3)33-23(22)27-25(28)32-14-21(29)26-18-7-6-8-20(13-18)31-4/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyUXDUDWLNUYQMPA-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.37
Rot. Bonds7

About 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide

2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 1021192) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID1021192
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C25H25N3O3S2/c1-5-17-9-11-19(12-10-17)28-24(30)22-15(2)16(3)33-23(22)27-25(28)32-14-21(29)26-18-7-6-8-20(13-18)31-4/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyUXDUDWLNUYQMPA-UHFFFAOYSA-N
XLogP5.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 2396290
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147
2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 135465290
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
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
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
N-(3-chloro-4-fluorophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126126157
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 1021192) is 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is CCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is UXDUDWLNUYQMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-5-17-9-11-19(12-10-17)28-24(30)22-15(2)16(3)33-23(22)27-25(28)32-14-21(29)26-18-7-6-8-20(13-18)31-4/h6-13H,5,14H2,1-4H3,(H,26,29).
What are the key properties of 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).