2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid

C14H14BrNO2S — CID 66478987

IUPAC2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCc1cc(C(NCc2cccs2)C(=O)O)ccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9-7-10(4-5-12(9)15)13(14(17)18)16-8-11-3-2-6-19-11/h2-7,13,16H,8H2,1H3,(H,17,18)
InChIKeyANRSETKCRLYFPK-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid

2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid (PubChem CID 66478987) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
PubChem CID66478987
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCc1cc(C(NCc2cccs2)C(=O)O)ccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9-7-10(4-5-12(9)15)13(14(17)18)16-8-11-3-2-6-19-11/h2-7,13,16H,8H2,1H3,(H,17,18)
InChIKeyANRSETKCRLYFPK-UHFFFAOYSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66156659
1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 66480167
2-(3-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 115380653
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 62121692
ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
N'-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 47148033
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
2-(3,4-dihydroxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54890942

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid (CID 66478987) is 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid is Cc1cc(C(NCc2cccs2)C(=O)O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The InChIKey is ANRSETKCRLYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-7-10(4-5-12(9)15)13(14(17)18)16-8-11-3-2-6-19-11/h2-7,13,16H,8H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid has a molecular weight of 340.24 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid is sourced from PubChem (CID 66478987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).