methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

C25H23N3O5S — CID 22589950

IUPACmethyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C25H23N3O5S/c1-14-9-8-10-15(2)20(14)26-18(29)13-27-23-19(16(3)21(34-23)24(31)33-4)22(30)28(25(27)32)17-11-6-5-7-12-17/h5-12H,13H2,1-4H3,(H,26,29)
InChIKeyIBNZKKGMBSTHIB-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.56
Rot. Bonds5

About methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 22589950) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID22589950
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namemethyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C25H23N3O5S/c1-14-9-8-10-15(2)20(14)26-18(29)13-27-23-19(16(3)21(34-23)24(31)33-4)22(30)28(25(27)32)17-11-6-5-7-12-17/h5-12H,13H2,1-4H3,(H,26,29)
InChIKeyIBNZKKGMBSTHIB-UHFFFAOYSA-N
XLogP3.56
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-methyl-2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589951
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 5075004
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
methyl 2-[[2-[3-(3,4-dichlorophenyl)-6-(dimethylcarbamoyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 3676339
1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5014061
methyl 7-cyclopropyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250779
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
3-(3,4-dimethylphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4984528
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5014059

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (CID 22589950) is methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IBNZKKGMBSTHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-14-9-8-10-15(2)20(14)26-18(29)13-27-23-19(16(3)21(34-23)24(31)33-4)22(30)28(25(27)32)17-11-6-5-7-12-17/h5-12H,13H2,1-4H3,(H,26,29).
What are the key properties of methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22589950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).