diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate

C19H23N3O6S — CID 46304842

IUPACdiethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)ncn2)c1C(=O)OCC
InChIInChI=1S/C19H23N3O6S/c1-5-26-18(24)15-12(4)28-17(16(15)19(25)27-6-2)22-13(23)7-8-29-14-9-11(3)20-10-21-14/h9-10H,5-8H2,1-4H3,(H,22,23)
InChIKeyLLQIXGWOEXBNSG-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.16
Rot. Bonds9

About diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate (PubChem CID 46304842) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
PubChem CID46304842
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Namediethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)ncn2)c1C(=O)OCC
InChIInChI=1S/C19H23N3O6S/c1-5-26-18(24)15-12(4)28-17(16(15)19(25)27-6-2)22-13(23)7-8-29-14-9-11(3)20-10-21-14/h9-10H,5-8H2,1-4H3,(H,22,23)
InChIKeyLLQIXGWOEXBNSG-UHFFFAOYSA-N
XLogP3.16
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-methyl-5-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
CID 39767306
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
CID 46305051
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-carbamoyl-2-methyl-5-[(6-methylpyrimidin-4-yl)amino]furan-3-carboxylate
CID 108774168
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108762202
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
N-(3-chlorophenyl)-3-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 46304740
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
CID 4847449
ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate (CID 46304842) is diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCSc2cc(C)ncn2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
The InChIKey is LLQIXGWOEXBNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-5-26-18(24)15-12(4)28-17(16(15)19(25)27-6-2)22-13(23)7-8-29-14-9-11(3)20-10-21-14/h9-10H,5-8H2,1-4H3,(H,22,23).
What are the key properties of diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate is sourced from PubChem (CID 46304842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).