5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid

C14H12N2O2S — CID 107803006

IUPAC5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
SMILESCc1cccc(NCc2cc(C(=O)O)cs2)c1C#N
InChIInChI=1S/C14H12N2O2S/c1-9-3-2-4-13(12(9)6-15)16-7-11-5-10(8-19-11)14(17)18/h2-5,8,16H,7H2,1H3,(H,17,18)
InChIKeyAFKMMSRRTDITPO-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.24
Rot. Bonds4

About 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid

5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid (PubChem CID 107803006) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
PubChem CID107803006
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
SMILESCc1cccc(NCc2cc(C(=O)O)cs2)c1C#N
InChIInChI=1S/C14H12N2O2S/c1-9-3-2-4-13(12(9)6-15)16-7-11-5-10(8-19-11)14(17)18/h2-5,8,16H,7H2,1H3,(H,17,18)
InChIKeyAFKMMSRRTDITPO-UHFFFAOYSA-N
XLogP3.24
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 107799451
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
CID 107803587
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-6-methylbenzonitrile
CID 107803658
4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
CID 107804479
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
5-[(5-cyano-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79613618
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
CID 114049317
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
5-[(3-carbamoyl-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79614087
3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide
CID 107804640
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid (CID 107803006) is 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid is Cc1cccc(NCc2cc(C(=O)O)cs2)c1C#N.
What is the InChIKey of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid?
The InChIKey is AFKMMSRRTDITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-3-2-4-13(12(9)6-15)16-7-11-5-10(8-19-11)14(17)18/h2-5,8,16H,7H2,1H3,(H,17,18).
What are the key properties of 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid?
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107803006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).