3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid

C13H10N2O2S — CID 79614253

IUPAC3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
SMILESN#Cc1csc(CNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C13H10N2O2S/c14-6-9-4-12(18-8-9)7-15-11-3-1-2-10(5-11)13(16)17/h1-5,8,15H,7H2,(H,16,17)
InChIKeyIYBDWWCRDIHVRI-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.93
Rot. Bonds4

About 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid

3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid (PubChem CID 79614253) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
PubChem CID79614253
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
SMILESN#Cc1csc(CNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C13H10N2O2S/c14-6-9-4-12(18-8-9)7-15-11-3-1-2-10(5-11)13(16)17/h1-5,8,15H,7H2,(H,16,17)
InChIKeyIYBDWWCRDIHVRI-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

N-[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]furan-3-carboxamide
CID 75385267
3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79606119
3-[(4-cyanothiophen-2-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79611395
4-[(4-cyanothiophen-2-yl)methylamino]-N-cyclopropylbenzamide
CID 79611124
5-[(pyridin-3-ylamino)methyl]thiophene-3-carbonitrile
CID 79606035
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79610904
4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
CID 66622007
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid (CID 79614253) is 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid is N#Cc1csc(CNc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid?
The InChIKey is IYBDWWCRDIHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-6-9-4-12(18-8-9)7-15-11-3-1-2-10(5-11)13(16)17/h1-5,8,15H,7H2,(H,16,17).
What are the key properties of 3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid?
3-[(4-cyanothiophen-2-yl)methylamino]benzoic 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-[(4-cyanothiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 79614253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).