2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid

C13H10BrCl2NO2S — CID 107787381

IUPAC2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C13H10BrCl2NO2S/c14-9-3-4-10(13(16)12(9)15)17-6-8-2-1-7(20-8)5-11(18)19/h1-4,17H,5-6H2,(H,18,19)
InChIKeyXKZGDWKOZNRBLV-UHFFFAOYSA-N
MW395.11 g/mol
LogP5.06
Rot. Bonds5

About 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 107787381) has the molecular formula C13H10BrCl2NO2S and a molecular weight of 395.11 g/mol. Its IUPAC name is 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID107787381
Molecular FormulaC13H10BrCl2NO2S
Molecular Weight395.11 g/mol
Exact Mass392.90
IUPAC Name2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C13H10BrCl2NO2S/c14-9-3-4-10(13(16)12(9)15)17-6-8-2-1-7(20-8)5-11(18)19/h1-4,17H,5-6H2,(H,18,19)
InChIKeyXKZGDWKOZNRBLV-UHFFFAOYSA-N
XLogP5.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.11
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
4-bromo-2,3-dichloro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 107787698
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 107791313
4-[(4-bromo-2,3-dichloroanilino)methyl]benzamide
CID 104589264
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid
CID 82887139
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886738

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid (CID 107787381) is 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNc2ccc(Br)c(Cl)c2Cl)s1.
What is the InChIKey of 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is XKZGDWKOZNRBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO2S/c14-9-3-4-10(13(16)12(9)15)17-6-8-2-1-7(20-8)5-11(18)19/h1-4,17H,5-6H2,(H,18,19).
What are the key properties of 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 395.11 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 107787381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).