3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid

C16H16N2O3S2 — CID 120531439

IUPAC3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1nc(-c2ccsc2)ccc1C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C16H16N2O3S2/c1-10-12(2-3-13(17-10)11-4-6-22-8-11)14(19)18-16(15(20)21)5-7-23-9-16/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeySTBJMMWPPZWDBV-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.81
Rot. Bonds4

About 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid

3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 120531439) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID120531439
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1nc(-c2ccsc2)ccc1C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C16H16N2O3S2/c1-10-12(2-3-13(17-10)11-4-6-22-8-11)14(19)18-16(15(20)21)5-7-23-9-16/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeySTBJMMWPPZWDBV-UHFFFAOYSA-N
XLogP2.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid (CID 120531439) is 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid is Cc1nc(-c2ccsc2)ccc1C(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is STBJMMWPPZWDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-10-12(2-3-13(17-10)11-4-6-22-8-11)14(19)18-16(15(20)21)5-7-23-9-16/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid?
3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).