5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid

C12H9BrClNO2S — CID 103259577

IUPAC5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)ccc2Br)s1
InChIInChI=1S/C12H9BrClNO2S/c13-9-3-1-7(14)5-10(9)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyNTEVSQGDBLBNQW-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.47
Rot. Bonds4

About 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid

5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103259577) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103259577
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Name5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)ccc2Br)s1
InChIInChI=1S/C12H9BrClNO2S/c13-9-3-1-7(14)5-10(9)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyNTEVSQGDBLBNQW-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 81269253
5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103232861
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
CID 114198763
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
CID 114888267

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid (CID 103259577) is 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(Cl)ccc2Br)s1.
What is the InChIKey of 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is NTEVSQGDBLBNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c13-9-3-1-7(14)5-10(9)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid?
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 346.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103259577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).