2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

C15H16N2O2S — CID 50969544

IUPAC2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-2-1-6-16-14(13)9-17(12-3-4-12)8-11-5-7-20-10-11/h1-2,5-7,10,12H,3-4,8-9H2,(H,18,19)
InChIKeyOMPNCKLWIDPTTL-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.01
Rot. Bonds6

About 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 50969544) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID50969544
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-2-1-6-16-14(13)9-17(12-3-4-12)8-11-5-7-20-10-11/h1-2,5-7,10,12H,3-4,8-9H2,(H,18,19)
InChIKeyOMPNCKLWIDPTTL-UHFFFAOYSA-N
XLogP3.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (CID 50969544) is 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN(Cc1ccsc1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is OMPNCKLWIDPTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)13-2-1-6-16-14(13)9-17(12-3-4-12)8-11-5-7-20-10-11/h1-2,5-7,10,12H,3-4,8-9H2,(H,18,19).
What are the key properties of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50969544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).