4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid

C10H12N2O2S — CID 79614369

IUPAC4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
SMILESN#Cc1csc(CNCCCC(=O)O)c1
InChIInChI=1S/C10H12N2O2S/c11-5-8-4-9(15-7-8)6-12-3-1-2-10(13)14/h4,7,12H,1-3,6H2,(H,13,14)
InChIKeyCHDGINAVYPGFMH-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.57
Rot. Bonds6

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

4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid (PubChem CID 79614369) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
PubChem CID79614369
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
SMILESN#Cc1csc(CNCCCC(=O)O)c1
InChIInChI=1S/C10H12N2O2S/c11-5-8-4-9(15-7-8)6-12-3-1-2-10(13)14/h4,7,12H,1-3,6H2,(H,13,14)
InChIKeyCHDGINAVYPGFMH-UHFFFAOYSA-N
XLogP1.57
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid (CID 79614369) is 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid is N#Cc1csc(CNCCCC(=O)O)c1.
What is the InChIKey of 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid?
The InChIKey is CHDGINAVYPGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-5-8-4-9(15-7-8)6-12-3-1-2-10(13)14/h4,7,12H,1-3,6H2,(H,13,14).
What are the key properties of 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid?
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 79614369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).