methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

C26H25N3O5S — CID 22423520

IUPACmethyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C26H25N3O5S/c1-14-10-11-18(12-15(14)2)29-23(31)22-16(3)17(4)35-24(22)28(26(29)33)13-21(30)27-20-9-7-6-8-19(20)25(32)34-5/h6-12H,13H2,1-5H3,(H,27,30)
InChIKeyLCRVUOYJPJANCA-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 22423520) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID22423520
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Namemethyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C26H25N3O5S/c1-14-10-11-18(12-15(14)2)29-23(31)22-16(3)17(4)35-24(22)28(26(29)33)13-21(30)27-20-9-7-6-8-19(20)25(32)34-5/h6-12H,13H2,1-5H3,(H,27,30)
InChIKeyLCRVUOYJPJANCA-UHFFFAOYSA-N
XLogP3.87
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
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
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 15996141
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
methyl 2-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423616
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-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 22423517
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589950
N-(5-chloro-2-methoxyphenyl)-2-[5,6-dimethyl-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-1-yl]acetamide
CID 22428477
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22428481
methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53128615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 22423520) is methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21.
What is the InChIKey of methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is LCRVUOYJPJANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-14-10-11-18(12-15(14)2)29-23(31)22-16(3)17(4)35-24(22)28(26(29)33)13-21(30)27-20-9-7-6-8-19(20)25(32)34-5/h6-12H,13H2,1-5H3,(H,27,30).
What are the key properties of methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 22423520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).