ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C25H24N2O3S2 — CID 2084941

IUPACethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cc(C)cc(C)c3)c2c1C
InChIInChI=1S/C25H24N2O3S2/c1-5-29-25(28)22-17(4)21-23(30-18-12-15(2)11-16(3)13-18)26-20(27-24(21)32-22)14-31-19-9-7-6-8-10-19/h6-13H,5,14H2,1-4H3
InChIKeyAQQKKWGELLCEBW-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.88
Rot. Bonds7

About ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2084941) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2084941
Molecular FormulaC25H24N2O3S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC Nameethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cc(C)cc(C)c3)c2c1C
InChIInChI=1S/C25H24N2O3S2/c1-5-29-25(28)22-17(4)21-23(30-18-12-15(2)11-16(3)13-18)26-20(27-24(21)32-22)14-31-19-9-7-6-8-10-19/h6-13H,5,14H2,1-4H3
InChIKeyAQQKKWGELLCEBW-UHFFFAOYSA-N
XLogP6.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-4-(N-methylanilino)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2087895
ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2484030
ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 31921844
ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 124732807
ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 129418903
ethyl 4-(3,4-difluorophenoxy)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26454856
ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458677
ethyl 4-amino-2-[[2-(3,5-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557460
ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
ethyl 2,5-dimethyl-4-(1-methylpyrazol-4-yl)oxythieno[2,3-d]pyrimidine-6-carboxylate
CID 133487382
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2084941) is ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Oc3cc(C)cc(C)c3)c2c1C.
What is the InChIKey of ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AQQKKWGELLCEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c1-5-29-25(28)22-17(4)21-23(30-18-12-15(2)11-16(3)13-18)26-20(27-24(21)32-22)14-31-19-9-7-6-8-10-19/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).