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

C20H21N3O4S — CID 19271096

IUPACethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3)n2)sc(C)c1C
InChIInChI=1S/C20H21N3O4S/c1-4-26-20(25)17-13(2)14(3)28-19(17)21-18(24)16-10-11-23(22-16)12-27-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyDVXQHTPYPJNLFB-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19271096) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19271096
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3)n2)sc(C)c1C
InChIInChI=1S/C20H21N3O4S/c1-4-26-20(25)17-13(2)14(3)28-19(17)21-18(24)16-10-11-23(22-16)12-27-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyDVXQHTPYPJNLFB-UHFFFAOYSA-N
XLogP4.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19273411
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
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
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
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19269863
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19271096) is ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is DVXQHTPYPJNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-26-20(25)17-13(2)14(3)28-19(17)21-18(24)16-10-11-23(22-16)12-27-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.03, 7 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-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19271096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).