2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid

C14H14BrNO2S — CID 102840631

IUPAC2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
SMILESCc1sc(C(NCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9-11(15)7-12(19-9)13(14(17)18)16-8-10-5-3-2-4-6-10/h2-7,13,16H,8H2,1H3,(H,17,18)
InChIKeyLXKSAPAIEHKJFL-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.73
Rot. Bonds5

About 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid

2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid (PubChem CID 102840631) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
PubChem CID102840631
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
SMILESCc1sc(C(NCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C14H14BrNO2S/c1-9-11(15)7-12(19-9)13(14(17)18)16-8-10-5-3-2-4-6-10/h2-7,13,16H,8H2,1H3,(H,17,18)
InChIKeyLXKSAPAIEHKJFL-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-5-methylthiophen-2-yl)-2-(2-methoxyethylamino)acetic acid
CID 102841052
2-(benzylamino)-2-thiophen-2-ylacetic acid
CID 61346757
2-(benzylamino)-2-(4-bromo-5-chlorothiophen-2-yl)acetamide
CID 102840225
2-(benzylamino)-2-(2,4,6-trimethylphenyl)acetic acid
CID 60992145
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
2-(benzylamino)-2-(3-bromo-4-methylphenyl)acetamide
CID 105401783
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
ethyl 2-(benzylamino)-2-(2-bromophenyl)acetate
CID 60992016
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
CID 106817664
2-(benzylamino)-2-(2-ethylphenyl)acetic acid
CID 62416657
2-(benzylamino)-2-(4,5-dibromothiophen-2-yl)ethanol
CID 102843326

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid?
The IUPAC name of 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid (CID 102840631) is 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid?
The canonical SMILES for 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid is Cc1sc(C(NCc2ccccc2)C(=O)O)cc1Br.
What is the InChIKey of 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid?
The InChIKey is LXKSAPAIEHKJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-11(15)7-12(19-9)13(14(17)18)16-8-10-5-3-2-4-6-10/h2-7,13,16H,8H2,1H3,(H,17,18).
What are the key properties of 2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid?
2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)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-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid is sourced from PubChem (CID 102840631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).