ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H25N3O6S — CID 19277112

IUPACethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)sc(C)c1C
InChIInChI=1S/C22H25N3O6S/c1-6-30-22(27)18-13(2)14(3)32-21(18)23-20(26)15-10-11-25(24-15)12-31-19-16(28-4)8-7-9-17(19)29-5/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyPWOZNJLFMYASNL-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.04
Rot. Bonds9

About ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19277112) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19277112
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)sc(C)c1C
InChIInChI=1S/C22H25N3O6S/c1-6-30-22(27)18-13(2)14(3)32-21(18)23-20(26)15-10-11-25(24-15)12-31-19-16(28-4)8-7-9-17(19)29-5/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyPWOZNJLFMYASNL-UHFFFAOYSA-N
XLogP4.04
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19273411
2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19269863
1-[(2,6-dimethoxyphenoxy)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19277075
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
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-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
1-[(2,6-dimethoxyphenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19277139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19277112) is ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3c(OC)cccc3OC)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PWOZNJLFMYASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-6-30-22(27)18-13(2)14(3)32-21(18)23-20(26)15-10-11-25(24-15)12-31-19-16(28-4)8-7-9-17(19)29-5/h7-11H,6,12H2,1-5H3,(H,23,26).
What are the key properties of ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19277112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).