[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C15H20N2O5S2 — CID 2999042

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S2/c1-3-17(11-6-8-24(20,21)10-11)13(18)9-22-15(19)12-5-4-7-16-14(12)23-2/h4-5,7,11H,3,6,8-10H2,1-2H3
InChIKeyZOVVGVIGTQXODJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.00
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2999042) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2999042
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S2/c1-3-17(11-6-8-24(20,21)10-11)13(18)9-22-15(19)12-5-4-7-16-14(12)23-2/h4-5,7,11H,3,6,8-10H2,1-2H3
InChIKeyZOVVGVIGTQXODJ-UHFFFAOYSA-N
XLogP1.00
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2999042) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CCN(C(=O)COC(=O)c1cccnc1SC)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZOVVGVIGTQXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-3-17(11-6-8-24(20,21)10-11)13(18)9-22-15(19)12-5-4-7-16-14(12)23-2/h4-5,7,11H,3,6,8-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2999042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).