2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H20ClF4N3O5S — CID 19526059

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H20ClF4N3O5S/c1-5-31-19(30)14-8(4)10(18(29)32-7(2)3)17(33-14)25-9(28)6-27-13(16(23)24)11(20)12(26-27)15(21)22/h7,15-16H,5-6H2,1-4H3,(H,25,28)
InChIKeyQDOHZHRUKLIKEA-UHFFFAOYSA-N
MW513.90 g/mol
LogP5.16
Rot. Bonds9

About 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19526059) has the molecular formula C19H20ClF4N3O5S and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19526059
Molecular FormulaC19H20ClF4N3O5S
Molecular Weight513.90 g/mol
Exact Mass513.07
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H20ClF4N3O5S/c1-5-31-19(30)14-8(4)10(18(29)32-7(2)3)17(33-14)25-9(28)6-27-13(16(23)24)11(20)12(26-27)15(21)22/h7,15-16H,5-6H2,1-4H3,(H,25,28)
InChIKeyQDOHZHRUKLIKEA-UHFFFAOYSA-N
XLogP5.16
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19530779
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19523628
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358
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-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
propan-2-yl 5-carbamoyl-2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19530192
propyl 2-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19526749
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
propan-2-yl 2-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19526730

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19526059) is 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QDOHZHRUKLIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N3O5S/c1-5-31-19(30)14-8(4)10(18(29)32-7(2)3)17(33-14)25-9(28)6-27-13(16(23)24)11(20)12(26-27)15(21)22/h7,15-16H,5-6H2,1-4H3,(H,25,28).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 513.90 g/mol, XLogP of 5.16, 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-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19526059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).