methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate

C12H16N2O4S — CID 62000677

IUPACmethyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-6-13-11(10)14-9-4-7-19(16,17)8-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,13,14)
InChIKeyVIAIHZYOTBHHAT-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate

methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate (PubChem CID 62000677) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
PubChem CID62000677
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-6-13-11(10)14-9-4-7-19(16,17)8-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,13,14)
InChIKeyVIAIHZYOTBHHAT-UHFFFAOYSA-N
XLogP0.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate (CID 62000677) is methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate is COC(=O)c1cccnc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate?
The InChIKey is VIAIHZYOTBHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)10-3-2-6-13-11(10)14-9-4-7-19(16,17)8-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,13,14).
What are the key properties of methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate?
methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 62000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).