[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C18H26N2O6S — CID 4779735

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O6S/c1-4-25-17-15(6-5-8-19-17)18(22)26-11-16(21)20(10-13(2)3)14-7-9-27(23,24)12-14/h5-6,8,13-14H,4,7,9-12H2,1-3H3
InChIKeyBPRULHNWBMRDLB-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.31
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 4779735) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID4779735
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O6S/c1-4-25-17-15(6-5-8-19-17)18(22)26-11-16(21)20(10-13(2)3)14-7-9-27(23,24)12-14/h5-6,8,13-14H,4,7,9-12H2,1-3H3
InChIKeyBPRULHNWBMRDLB-UHFFFAOYSA-N
XLogP1.31
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.31
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)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 4779735) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is BPRULHNWBMRDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-25-17-15(6-5-8-19-17)18(22)26-11-16(21)20(10-13(2)3)14-7-9-27(23,24)12-14/h5-6,8,13-14H,4,7,9-12H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 1.31, 8 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)-(2-methylpropyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 4779735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).