2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide

C25H23N3O5S — CID 22428481

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c3c(C)c(C)sc32)c(C)c1
InChIInChI=1S/C25H23N3O5S/c1-13-5-7-18(14(2)9-13)26-21(29)11-27-24-22(15(3)16(4)34-24)23(30)28(25(27)31)17-6-8-19-20(10-17)33-12-32-19/h5-10H,11-12H2,1-4H3,(H,26,29)
InChIKeyKEGOPRQTSYQENJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.81
Rot. Bonds4

About 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide

2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 22428481) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID22428481
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c3c(C)c(C)sc32)c(C)c1
InChIInChI=1S/C25H23N3O5S/c1-13-5-7-18(14(2)9-13)26-21(29)11-27-24-22(15(3)16(4)34-24)23(30)28(25(27)31)17-6-8-19-20(10-17)33-12-32-19/h5-10H,11-12H2,1-4H3,(H,26,29)
InChIKeyKEGOPRQTSYQENJ-UHFFFAOYSA-N
XLogP3.81
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22428494
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 15996141
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
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
2-[3-(3,4-dichlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22428456
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 27486753
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
2-(3-benzyl-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 12004818
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43013428
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c3c(C)c(C)sc32)c(C)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is KEGOPRQTSYQENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-13-5-7-18(14(2)9-13)26-21(29)11-27-24-22(15(3)16(4)34-24)23(30)28(25(27)31)17-6-8-19-20(10-17)33-12-32-19/h5-10H,11-12H2,1-4H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 477.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 22428481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).