ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate

C20H21BrF4N2O4S — CID 166067641

IUPACethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2C(F)(F)F)C(=O)OCC)sc(Br)c1CNC
InChIInChI=1S/C20H21BrF4N2O4S/c1-4-30-18(28)15-11(9-26-3)16(21)32-17(15)27(19(29)31-5-2)10-12-13(20(23,24)25)7-6-8-14(12)22/h6-8,26H,4-5,9-10H2,1-3H3
InChIKeyATRRQWQMBGAJHF-UHFFFAOYSA-N
MW541.36 g/mol
LogP5.73
Rot. Bonds8

About ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate

ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate (PubChem CID 166067641) has the molecular formula C20H21BrF4N2O4S and a molecular weight of 541.36 g/mol. Its IUPAC name is ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate
PubChem CID166067641
Molecular FormulaC20H21BrF4N2O4S
Molecular Weight541.36 g/mol
Exact Mass540.03
IUPAC Nameethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2C(F)(F)F)C(=O)OCC)sc(Br)c1CNC
InChIInChI=1S/C20H21BrF4N2O4S/c1-4-30-18(28)15-11(9-26-3)16(21)32-17(15)27(19(29)31-5-2)10-12-13(20(23,24)25)7-6-8-14(12)22/h6-8,26H,4-5,9-10H2,1-3H3
InChIKeyATRRQWQMBGAJHF-UHFFFAOYSA-N
XLogP5.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
CID 171390163
ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 170568314
ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
CID 172559408
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71777331
2-(methylaminomethyl)-3-(trifluoromethyl)benzamide
CID 144717479
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-methylurea
CID 155260598
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate (CID 166067641) is ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2C(F)(F)F)C(=O)OCC)sc(Br)c1CNC.
What is the InChIKey of ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate?
The InChIKey is ATRRQWQMBGAJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF4N2O4S/c1-4-30-18(28)15-11(9-26-3)16(21)32-17(15)27(19(29)31-5-2)10-12-13(20(23,24)25)7-6-8-14(12)22/h6-8,26H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate?
ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate has a molecular weight of 541.36 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate is sourced from PubChem (CID 166067641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).