2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

C14H16N2O2S — CID 50963708

IUPAC2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1ccsc1CN(C)Cc1ncccc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-10-5-7-19-13(10)9-16(2)8-12-11(14(17)18)4-3-6-15-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyUPOCLYKEWMOSGH-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.78
Rot. Bonds5

About 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid

2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 50963708) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID50963708
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1ccsc1CN(C)Cc1ncccc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-10-5-7-19-13(10)9-16(2)8-12-11(14(17)18)4-3-6-15-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyUPOCLYKEWMOSGH-UHFFFAOYSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 50963708) is 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is Cc1ccsc1CN(C)Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is UPOCLYKEWMOSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-5-7-19-13(10)9-16(2)8-12-11(14(17)18)4-3-6-15-12/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50963708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).