4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid

C12H16N2O4S — CID 81233400

IUPAC4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC2CCS(=O)(=O)CC2)c(C(=O)O)cn1
InChIInChI=1S/C12H16N2O4S/c1-8-6-11(10(7-13-8)12(15)16)14-9-2-4-19(17,18)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVRPRDCXENLOPJH-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.08
Rot. Bonds3

About 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid

4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid (PubChem CID 81233400) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid
PubChem CID81233400
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC2CCS(=O)(=O)CC2)c(C(=O)O)cn1
InChIInChI=1S/C12H16N2O4S/c1-8-6-11(10(7-13-8)12(15)16)14-9-2-4-19(17,18)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVRPRDCXENLOPJH-UHFFFAOYSA-N
XLogP1.08
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid (CID 81233400) is 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid is Cc1cc(NC2CCS(=O)(=O)CC2)c(C(=O)O)cn1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is VRPRDCXENLOPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-6-11(10(7-13-8)12(15)16)14-9-2-4-19(17,18)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid?
4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 81233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).