ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate

C27H26N4O5S — CID 2228264

IUPACethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1
InChIInChI=1S/C27H26N4O5S/c1-4-35-26(34)20-12-10-18(11-13-20)14-28-21(32)15-37-27-30-23(22-16(2)17(3)36-25(22)31-27)29-24(33)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3,(H,28,32)(H,29,30,31,33)
InChIKeyIUSZZJSYJSRQDR-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.68
Rot. Bonds9

About ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate

ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate (PubChem CID 2228264) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate
PubChem CID2228264
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Nameethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1
InChIInChI=1S/C27H26N4O5S/c1-4-35-26(34)20-12-10-18(11-13-20)14-28-21(32)15-37-27-30-23(22-16(2)17(3)36-25(22)31-27)29-24(33)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3,(H,28,32)(H,29,30,31,33)
InChIKeyIUSZZJSYJSRQDR-UHFFFAOYSA-N
XLogP4.68
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate (CID 2228264) is ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1.
What is the InChIKey of ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate?
The InChIKey is IUSZZJSYJSRQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-4-35-26(34)20-12-10-18(11-13-20)14-28-21(32)15-37-27-30-23(22-16(2)17(3)36-25(22)31-27)29-24(33)19-8-6-5-7-9-19/h5-13H,4,14-15H2,1-3H3,(H,28,32)(H,29,30,31,33).
What are the key properties of ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate?
ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate has a molecular weight of 518.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoate is sourced from PubChem (CID 2228264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).