methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate

C13H10Br2ClNO2S — CID 102840709

IUPACmethyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br2ClNO2S/c1-19-13(18)11(10-6-7(14)12(15)20-10)17-9-5-3-2-4-8(9)16/h2-6,11,17H,1H3
InChIKeyMUTXJRMMDHPQMM-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.25
Rot. Bonds4

About methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate

methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate (PubChem CID 102840709) has the molecular formula C13H10Br2ClNO2S and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate
PubChem CID102840709
Molecular FormulaC13H10Br2ClNO2S
Molecular Weight439.56 g/mol
Exact Mass436.85
IUPAC Namemethyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br2ClNO2S/c1-19-13(18)11(10-6-7(14)12(15)20-10)17-9-5-3-2-4-8(9)16/h2-6,11,17H,1H3
InChIKeyMUTXJRMMDHPQMM-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-bromophenyl)-2-(2-chloroanilino)acetate
CID 60991666
methyl 2-anilino-2-(4-bromo-5-chlorothiophen-2-yl)acetate
CID 102840677
methyl 2-(2-bromoanilino)-2-(2-chloro-6-fluorophenyl)acetate
CID 60994408
methyl 2-(2-bromoanilino)-2-(5-ethylthiophen-2-yl)acetate
CID 62346114
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-fluoroanilino)acetate
CID 102840732
2-(3-bromo-4-methylphenyl)-2-(2-chloroanilino)acetamide
CID 105401788
methyl 2-(2-bromo-5-chlorophenyl)-2-(2-methylanilino)acetate
CID 66157255
methyl 2-(3-chloro-4-methylphenyl)-2-(2-methylanilino)acetate
CID 106817672
2-(2-chloroanilino)-2-(2-chlorophenyl)acetamide
CID 54892395
2-(2-chloroanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61005849
methyl 2-(3-bromoanilino)-2-(2-chlorophenyl)acetate
CID 60727309
methyl 2-(3,4-dichlorophenyl)-2-(2-fluoroanilino)acetate
CID 60993465

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate?
The IUPAC name of methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate (CID 102840709) is methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate is COC(=O)C(Nc1ccccc1Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate?
The InChIKey is MUTXJRMMDHPQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO2S/c1-19-13(18)11(10-6-7(14)12(15)20-10)17-9-5-3-2-4-8(9)16/h2-6,11,17H,1H3.
What are the key properties of methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate?
methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate has a molecular weight of 439.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate is sourced from PubChem (CID 102840709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).