methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

C23H26N4O5S — CID 26844400

IUPACmethyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCc1cnc2c(c1SCC(=O)Nc1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H26N4O5S/c1-5-6-7-15-12-24-20-18(21(29)27(3)23(31)26(20)2)19(15)33-13-17(28)25-16-10-8-14(9-11-16)22(30)32-4/h8-12H,5-7,13H2,1-4H3,(H,25,28)
InChIKeyHVBZEZLZSNUFGU-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.49
Rot. Bonds8

About methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 26844400) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID26844400
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Namemethyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCc1cnc2c(c1SCC(=O)Nc1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H26N4O5S/c1-5-6-7-15-12-24-20-18(21(29)27(3)23(31)26(20)2)19(15)33-13-17(28)25-16-10-8-14(9-11-16)22(30)32-4/h8-12H,5-7,13H2,1-4H3,(H,25,28)
InChIKeyHVBZEZLZSNUFGU-UHFFFAOYSA-N
XLogP2.49
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 26844389
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585373
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 26844380
N-(4-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844286
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 44827607
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 26844378
6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
CID 26844432
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22579300
methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 40998040
2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 26844478
4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
CID 18585301
N-(4-fluorophenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (CID 26844400) is methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is CCCCc1cnc2c(c1SCC(=O)Nc1ccc(C(=O)OC)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is HVBZEZLZSNUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-5-6-7-15-12-24-20-18(21(29)27(3)23(31)26(20)2)19(15)33-13-17(28)25-16-10-8-14(9-11-16)22(30)32-4/h8-12H,5-7,13H2,1-4H3,(H,25,28).
What are the key properties of methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 470.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 26844400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).