2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C20H27N3O5S — CID 19472053

IUPAC2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(C)nn(CC)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H27N3O5S/c1-7-10-28-19(25)14-11(4)16(20(26)27-9-3)29-18(14)21-17(24)15-12(5)22-23(8-2)13(15)6/h7-10H2,1-6H3,(H,21,24)
InChIKeyLJNDTJPGGXQXHZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.89
Rot. Bonds8

About 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19472053) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19472053
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(C)nn(CC)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H27N3O5S/c1-7-10-28-19(25)14-11(4)16(20(26)27-9-3)29-18(14)21-17(24)15-12(5)22-23(8-2)13(15)6/h7-10H2,1-6H3,(H,21,24)
InChIKeyLJNDTJPGGXQXHZ-UHFFFAOYSA-N
XLogP3.89
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-propyl 5-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19568520
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
2-O-ethyl 4-O-propyl 5-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19506779
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19472053) is 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2c(C)nn(CC)c2C)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LJNDTJPGGXQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-7-10-28-19(25)14-11(4)16(20(26)27-9-3)29-18(14)21-17(24)15-12(5)22-23(8-2)13(15)6/h7-10H2,1-6H3,(H,21,24).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 421.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19472053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).