methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate

C14H12BrF2NO2S — CID 107354164

IUPACmethyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cc(Br)cs2)c(F)cc1F
InChIInChI=1S/C14H12BrF2NO2S/c1-7(13-3-8(15)6-21-13)18-12-4-9(14(19)20-2)10(16)5-11(12)17/h3-7,18H,1-2H3
InChIKeyNVPYDMZVUHWKML-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.75
Rot. Bonds4

About methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate

methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate (PubChem CID 107354164) has the molecular formula C14H12BrF2NO2S and a molecular weight of 376.22 g/mol. Its IUPAC name is methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate
PubChem CID107354164
Molecular FormulaC14H12BrF2NO2S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Namemethyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cc(Br)cs2)c(F)cc1F
InChIInChI=1S/C14H12BrF2NO2S/c1-7(13-3-8(15)6-21-13)18-12-4-9(14(19)20-2)10(16)5-11(12)17/h3-7,18H,1-2H3
InChIKeyNVPYDMZVUHWKML-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate (CID 107354164) is methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(C)c2cc(Br)cs2)c(F)cc1F.
What is the InChIKey of methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate?
The InChIKey is NVPYDMZVUHWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2S/c1-7(13-3-8(15)6-21-13)18-12-4-9(14(19)20-2)10(16)5-11(12)17/h3-7,18H,1-2H3.
What are the key properties of methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate?
methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate has a molecular weight of 376.22 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 107354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).