methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

C24H21N3O6S — CID 50925758

IUPACmethyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21
InChIInChI=1S/C24H21N3O6S/c1-32-19-10-6-3-7-15(19)13-27-22(29)21-18(11-12-34-21)26(24(27)31)14-20(28)25-17-9-5-4-8-16(17)23(30)33-2/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyOKAQNJOBHWYRDX-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.71
Rot. Bonds7

About methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 50925758) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID50925758
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Namemethyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21
InChIInChI=1S/C24H21N3O6S/c1-32-19-10-6-3-7-15(19)13-27-22(29)21-18(11-12-34-21)26(24(27)31)14-20(28)25-17-9-5-4-8-16(17)23(30)33-2/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyOKAQNJOBHWYRDX-UHFFFAOYSA-N
XLogP2.71
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922858
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46922842
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50925785
2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50925771
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 95181558
methyl 2-[[2-[3-[4-[(2-methoxyphenyl)methylamino]-4-oxobutyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 15989158
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 46923078
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 50925758) is methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21.
What is the InChIKey of methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is OKAQNJOBHWYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-32-19-10-6-3-7-15(19)13-27-22(29)21-18(11-12-34-21)26(24(27)31)14-20(28)25-17-9-5-4-8-16(17)23(30)33-2/h3-12H,13-14H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 479.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50925758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).