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

C16H18N2O2S — CID 50950705

IUPAC2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1ccsc1CN(Cc1ncccc1C(=O)O)C1CC1
InChIInChI=1S/C16H18N2O2S/c1-11-6-8-21-15(11)10-18(12-4-5-12)9-14-13(16(19)20)3-2-7-17-14/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,19,20)
InChIKeyCQIWUMCVNQCOEQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.31
Rot. Bonds6

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

2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 50950705) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID50950705
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCc1ccsc1CN(Cc1ncccc1C(=O)O)C1CC1
InChIInChI=1S/C16H18N2O2S/c1-11-6-8-21-15(11)10-18(12-4-5-12)9-14-13(16(19)20)3-2-7-17-14/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,19,20)
InChIKeyCQIWUMCVNQCOEQ-UHFFFAOYSA-N
XLogP3.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 50950705) is 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is Cc1ccsc1CN(Cc1ncccc1C(=O)O)C1CC1.
What is the InChIKey of 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is CQIWUMCVNQCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-6-8-21-15(11)10-18(12-4-5-12)9-14-13(16(19)20)3-2-7-17-14/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid?
2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50950705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).