3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid

C12H10BrNO2S — CID 103234465

IUPAC3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1cccc(Br)c1
InChIInChI=1S/C12H10BrNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyAGQAISHLRUIRAT-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.82
Rot. Bonds4

About 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid

3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103234465) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103234465
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1cccc(Br)c1
InChIInChI=1S/C12H10BrNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyAGQAISHLRUIRAT-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103233372
3-[(pyrrol-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 103255615
3-[(3-bromobenzoyl)amino]thiophene-2-carboxylic acid
CID 24700700
N-(3-bromophenyl)-3-methylthiophene-2-carboxamide
CID 3480316
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
N-(3-bromophenyl)-3-phenylthiophene-2-carboxamide
CID 26719142
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
CID 107636589
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid (CID 103234465) is 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is AGQAISHLRUIRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-9-2-1-3-10(6-9)14-7-8-4-5-17-11(8)12(15)16/h1-6,14H,7H2,(H,15,16).
What are the key properties of 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid?
3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 312.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103234465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).