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

C17H17F4N3O5S — CID 996722

IUPAC2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C17H17F4N3O5S/c1-4-29-17(27)12-7(2)11(16(26)28-3)15(30-12)22-10(25)6-24-9(14(20)21)5-8(23-24)13(18)19/h5,13-14H,4,6H2,1-3H3,(H,22,25)
InChIKeySBNIFALQAIWIPG-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.73
Rot. Bonds8

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

2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 996722) has the molecular formula C17H17F4N3O5S and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID996722
Molecular FormulaC17H17F4N3O5S
Molecular Weight451.40 g/mol
Exact Mass451.08
IUPAC Name2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C17H17F4N3O5S/c1-4-29-17(27)12-7(2)11(16(26)28-3)15(30-12)22-10(25)6-24-9(14(20)21)5-8(23-24)13(18)19/h5,13-14H,4,6H2,1-3H3,(H,22,25)
InChIKeySBNIFALQAIWIPG-UHFFFAOYSA-N
XLogP3.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 52950062
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
dimethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-2,4-thiophenedicarboxylate
CID 2239634
2-methyl 4-propyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004780
diethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004781
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
Methyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1229825

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 996722) is 2-O-ethyl 4-O-methyl 5-[[2-[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-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SBNIFALQAIWIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O5S/c1-4-29-17(27)12-7(2)11(16(26)28-3)15(30-12)22-10(25)6-24-9(14(20)21)5-8(23-24)13(18)19/h5,13-14H,4,6H2,1-3H3,(H,22,25).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 451.40 g/mol, XLogP of 3.73, 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-methyl 5-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 996722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).