2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H25F2N3O5S — CID 19539358

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)F)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H25F2N3O5S/c1-7-29-20(28)15-11(5)14(19(27)30-9(2)3)18(31-15)23-17(26)12(6)25-10(4)8-13(24-25)16(21)22/h8-9,12,16H,7H2,1-6H3,(H,23,26)
InChIKeyPKSABBPSMUIHKS-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.44
Rot. Bonds8

About 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19539358) has the molecular formula C20H25F2N3O5S and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19539358
Molecular FormulaC20H25F2N3O5S
Molecular Weight457.50 g/mol
Exact Mass457.15
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)F)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H25F2N3O5S/c1-7-29-20(28)15-11(5)14(19(27)30-9(2)3)18(31-15)23-17(26)12(6)25-10(4)8-13(24-25)16(21)22/h8-9,12,16H,7H2,1-6H3,(H,23,26)
InChIKeyPKSABBPSMUIHKS-UHFFFAOYSA-N
XLogP4.44
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
ethyl 5-acetyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534664
ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534677
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19539371
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
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
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261922

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19539358) is 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)F)cc2C)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PKSABBPSMUIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O5S/c1-7-29-20(28)15-11(5)14(19(27)30-9(2)3)18(31-15)23-17(26)12(6)25-10(4)8-13(24-25)16(21)22/h8-9,12,16H,7H2,1-6H3,(H,23,26).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 457.50 g/mol, XLogP of 4.44, 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-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19539358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).