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

C25H22N4O5S — CID 1257632

IUPACmethyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1
InChIInChI=1S/C25H22N4O5S/c1-14-15(2)34-23-20(14)21(27-22(31)16-9-5-4-6-10-16)28-25(29-23)35-13-19(30)26-18-12-8-7-11-17(18)24(32)33-3/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28,29,31)
InChIKeyODWWYPPVAKCYBN-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.61
Rot. Bonds7

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

methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1257632) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1257632
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Namemethyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1
InChIInChI=1S/C25H22N4O5S/c1-14-15(2)34-23-20(14)21(27-22(31)16-9-5-4-6-10-16)28-25(29-23)35-13-19(30)26-18-12-8-7-11-17(18)24(32)33-3/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28,29,31)
InChIKeyODWWYPPVAKCYBN-UHFFFAOYSA-N
XLogP4.61
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-{2-[(2-{[4-(aminosulfonyl)phenyl]amino}-2-oxoethyl)thio]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl}benzamide
CID 2218994
1-[4-[2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-methylurea
CID 57946541
[4-[2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]urea
CID 57946585
Ethyl 4-{[({[4-(benzoylamino)-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl]thio}acetyl)amino]methyl}benzoate
CID 2228264
3-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)propionic Acid Ethyl Ester
CID 46855042
n-[4-(4-Aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-n'-(4-methylphenyl)urea
CID 9950716
1-[4-(4-Aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(2-methylphenyl)urea
CID 10338500
1-[4-(4-Amino-6-methylfuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-ethylphenyl)urea
CID 11740916
2-(4-amino-5,6-dimethylfurano[2,3-d]pyrimidin-2-ylthio)-N-cyclohexylacetamide
CID 713294
Ethyl 4-(2-((4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)thio)acetamido)benzoate
CID 1542038
Ethyl 2-[6-methyl-4-(morpholin-4-YL)furo[2,3-D]pyrimidine-5-amido]benzoate
CID 16023621
Ethyl 3-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 172457759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 1257632) is methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1.
What is the InChIKey of methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is ODWWYPPVAKCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-14-15(2)34-23-20(14)21(27-22(31)16-9-5-4-6-10-16)28-25(29-23)35-13-19(30)26-18-12-8-7-11-17(18)24(32)33-3/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28,29,31).
What are the key properties of methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-benzamido-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1257632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).