3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid

C13H9BrN2O2S — CID 107791392

IUPAC3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(NCc2ccsc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H9BrN2O2S/c14-10-5-8(6-15)1-2-11(10)16-7-9-3-4-19-12(9)13(17)18/h1-5,16H,7H2,(H,17,18)
InChIKeyDMBUBGADQMXRHU-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.69
Rot. Bonds4

About 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid

3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 107791392) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
PubChem CID107791392
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccc(NCc2ccsc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H9BrN2O2S/c14-10-5-8(6-15)1-2-11(10)16-7-9-3-4-19-12(9)13(17)18/h1-5,16H,7H2,(H,17,18)
InChIKeyDMBUBGADQMXRHU-UHFFFAOYSA-N
XLogP3.69
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
3-amino-N-(2-bromo-4-cyanophenyl)thiophene-2-carboxamide
CID 114002425
5-[(2-bromo-4-cyanoanilino)methyl]furan-3-carboxylic acid
CID 104608453
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
CID 107636589
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
CID 103234465

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid (CID 107791392) is 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid is N#Cc1ccc(NCc2ccsc2C(=O)O)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is DMBUBGADQMXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-5-8(6-15)1-2-11(10)16-7-9-3-4-19-12(9)13(17)18/h1-5,16H,7H2,(H,17,18).
What are the key properties of 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid?
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 337.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107791392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).