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

C13H10N2O2S — CID 103234348

IUPAC3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(NCc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H10N2O2S/c14-7-9-2-1-3-11(6-9)15-8-10-4-5-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyZVIRXCYDAZUCBJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.93
Rot. Bonds4

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

3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103234348) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103234348
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(NCc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H10N2O2S/c14-7-9-2-1-3-11(6-9)15-8-10-4-5-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyZVIRXCYDAZUCBJ-UHFFFAOYSA-N
XLogP2.93
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
CID 103234465
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82124046
3-[2-(3-cyanoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336183
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
CID 43443051
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253
3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
CID 142621581

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid (CID 103234348) is 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid is N#Cc1cccc(NCc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZVIRXCYDAZUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-7-9-2-1-3-11(6-9)15-8-10-4-5-18-12(10)13(16)17/h1-6,15H,8H2,(H,16,17).
What are the key properties of 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid?
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103234348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).