3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid

C11H13ClN2O2S — CID 82625931

IUPAC3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid
SMILESCNCc1nc2c(c(C(=O)O)c1Cl)CSCC2
InChIInChI=1S/C11H13ClN2O2S/c1-13-4-8-10(12)9(11(15)16)6-5-17-3-2-7(6)14-8/h13H,2-5H2,1H3,(H,15,16)
InChIKeyDGWKDLGRDMBVQS-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.94
Rot. Bonds3

About 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid

3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid (PubChem CID 82625931) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid
PubChem CID82625931
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid
SMILESCNCc1nc2c(c(C(=O)O)c1Cl)CSCC2
InChIInChI=1S/C11H13ClN2O2S/c1-13-4-8-10(12)9(11(15)16)6-5-17-3-2-7(6)14-8/h13H,2-5H2,1H3,(H,15,16)
InChIKeyDGWKDLGRDMBVQS-UHFFFAOYSA-N
XLogP1.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid (CID 82625931) is 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid is CNCc1nc2c(c(C(=O)O)c1Cl)CSCC2.
What is the InChIKey of 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid?
The InChIKey is DGWKDLGRDMBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-13-4-8-10(12)9(11(15)16)6-5-17-3-2-7(6)14-8/h13H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid?
3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid has a molecular weight of 272.76 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(methylaminomethyl)-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 82625931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).