diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H27N3O8S — CID 19277062

IUPACdiethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H27N3O8S/c1-6-33-23(29)18-14(3)20(24(30)34-7-2)36-22(18)25-21(28)15-11-12-27(26-15)13-35-19-16(31-4)9-8-10-17(19)32-5/h8-12H,6-7,13H2,1-5H3,(H,25,28)
InChIKeyVUBUZNUBBOTDQG-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.91
Rot. Bonds11

About diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19277062) has the molecular formula C24H27N3O8S and a molecular weight of 517.56 g/mol. Its IUPAC name is diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19277062
Molecular FormulaC24H27N3O8S
Molecular Weight517.56 g/mol
Exact Mass517.15
IUPAC Namediethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H27N3O8S/c1-6-33-23(29)18-14(3)20(24(30)34-7-2)36-22(18)25-21(28)15-11-12-27(26-15)13-35-19-16(31-4)9-8-10-17(19)32-5/h8-12H,6-7,13H2,1-5H3,(H,25,28)
InChIKeyVUBUZNUBBOTDQG-UHFFFAOYSA-N
XLogP3.91
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19269863
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19273992
diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19280469
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19265153
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
1-[(2,6-dimethoxyphenoxy)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19277075
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19277062) is diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VUBUZNUBBOTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8S/c1-6-33-23(29)18-14(3)20(24(30)34-7-2)36-22(18)25-21(28)15-11-12-27(26-15)13-35-19-16(31-4)9-8-10-17(19)32-5/h8-12H,6-7,13H2,1-5H3,(H,25,28).
What are the key properties of diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 517.56 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19277062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).