ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

C26H25N3O4S — CID 19273411

IUPACethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)sc(C)c1C
InChIInChI=1S/C26H25N3O4S/c1-4-32-26(31)23-17(2)18(3)34-25(23)27-24(30)22-14-15-29(28-22)16-33-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,27,30)
InChIKeyMFLYSPHWIXFNCB-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.69
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19273411) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19273411
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Nameethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)sc(C)c1C
InChIInChI=1S/C26H25N3O4S/c1-4-32-26(31)23-17(2)18(3)34-25(23)27-24(30)22-14-15-29(28-22)16-33-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,27,30)
InChIKeyMFLYSPHWIXFNCB-UHFFFAOYSA-N
XLogP5.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273587
N-(2-ethoxyphenyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325576
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19273411) is ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is MFLYSPHWIXFNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-32-26(31)23-17(2)18(3)34-25(23)27-24(30)22-14-15-29(28-22)16-33-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,27,30).
What are the key properties of ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19273411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).