ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate

C20H27BrFNO2S — CID 145061487

IUPACethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F
InChIInChI=1S/C18H21BrFNO2S.C2H6/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-2/h5-8,21H,9-10H2,1-4H3;1-2H3
InChIKeyXFMVDBJYMPCZNX-UHFFFAOYSA-N
MW444.41 g/mol
LogP6.05
Rot. Bonds5

About ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate

ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate (PubChem CID 145061487) has the molecular formula C20H27BrFNO2S and a molecular weight of 444.41 g/mol. Its IUPAC name is ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate
PubChem CID145061487
Molecular FormulaC20H27BrFNO2S
Molecular Weight444.41 g/mol
Exact Mass443.09
IUPAC Nameethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate
SMILESCC.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F
InChIInChI=1S/C18H21BrFNO2S.C2H6/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-2/h5-8,21H,9-10H2,1-4H3;1-2H3
InChIKeyXFMVDBJYMPCZNX-UHFFFAOYSA-N
XLogP6.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate
CID 159870676
methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
CID 174697403
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanamide
CID 61219784
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate
CID 57362671
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate?
The IUPAC name of ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate (CID 145061487) is ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate is CC.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F.
What is the InChIKey of ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate?
The InChIKey is XFMVDBJYMPCZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO2S.C2H6/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-2/h5-8,21H,9-10H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate?
ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate is sourced from PubChem (CID 145061487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).