2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H23F2N3O5S — CID 19516524

IUPAC2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C(F)F)sc(C(=O)OCC)c1C
InChIInChI=1S/C19H23F2N3O5S/c1-5-7-29-18(26)14-11(4)15(19(27)28-6-2)30-17(14)22-13(25)9-24-12(16(20)21)8-10(3)23-24/h8,16H,5-7,9H2,1-4H3,(H,22,25)
InChIKeyDGCPUYYTQKUASF-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.88
Rot. Bonds9

About 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19516524) has the molecular formula C19H23F2N3O5S and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19516524
Molecular FormulaC19H23F2N3O5S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C(F)F)sc(C(=O)OCC)c1C
InChIInChI=1S/C19H23F2N3O5S/c1-5-7-29-18(26)14-11(4)15(19(27)28-6-2)30-17(14)22-13(25)9-24-12(16(20)21)8-10(3)23-24/h8,16H,5-7,9H2,1-4H3,(H,22,25)
InChIKeyDGCPUYYTQKUASF-UHFFFAOYSA-N
XLogP3.88
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 19521250
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19530182
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
propyl 2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19519987
2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529319
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19472053
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19449329
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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19516524) is 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C(F)F)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DGCPUYYTQKUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O5S/c1-5-7-29-18(26)14-11(4)15(19(27)28-6-2)30-17(14)22-13(25)9-24-12(16(20)21)8-10(3)23-24/h8,16H,5-7,9H2,1-4H3,(H,22,25).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.88, 9 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-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).