2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid

C13H11BrClNO2S — CID 66156659

IUPAC2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccs1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H11BrClNO2S/c14-11-4-3-8(15)6-10(11)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18)
InChIKeyDXZMGIDFRZUCRZ-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.08
Rot. Bonds5

About 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid

2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid (PubChem CID 66156659) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
PubChem CID66156659
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccs1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H11BrClNO2S/c14-11-4-3-8(15)6-10(11)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18)
InChIKeyDXZMGIDFRZUCRZ-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 114843727
2-(3-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 115380653
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891133
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 114453595
ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271
(2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetic acid;hydrochloride
CID 174603780
2-bromo-5-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 113221452
methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 61345410

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid (CID 66156659) is 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid is O=C(O)C(NCc1cccs1)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The InChIKey is DXZMGIDFRZUCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-11-4-3-8(15)6-10(11)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18).
What are the key properties of 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid has a molecular weight of 360.66 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid is sourced from PubChem (CID 66156659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).