2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H19Cl2N3O6S — CID 19269863

IUPAC2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H19Cl2N3O6S/c1-4-31-21(29)17-11(2)15(20(28)30-3)19(33-17)24-18(27)14-8-9-26(25-14)10-32-16-12(22)6-5-7-13(16)23/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyMJCSUOCNUDIKLB-UHFFFAOYSA-N
MW512.37 g/mol
LogP4.81
Rot. Bonds8

About 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19269863) has the molecular formula C21H19Cl2N3O6S and a molecular weight of 512.37 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19269863
Molecular FormulaC21H19Cl2N3O6S
Molecular Weight512.37 g/mol
Exact Mass511.04
IUPAC Name2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c(C(=O)OC)c1C
InChIInChI=1S/C21H19Cl2N3O6S/c1-4-31-21(29)17-11(2)15(20(28)30-3)19(33-17)24-18(27)14-8-9-26(25-14)10-32-16-12(22)6-5-7-13(16)23/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyMJCSUOCNUDIKLB-UHFFFAOYSA-N
XLogP4.81
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-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 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19265153
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19273992
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19280469

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19269863) is 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is MJCSUOCNUDIKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O6S/c1-4-31-21(29)17-11(2)15(20(28)30-3)19(33-17)24-18(27)14-8-9-26(25-14)10-32-16-12(22)6-5-7-13(16)23/h5-9H,4,10H2,1-3H3,(H,24,27).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 512.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19269863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).