S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate

C13H23N3O4S — CID 142529493

IUPACS-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate
SMILESCOC1CCN(C(=O)SCC(=O)NCCN(C)C(C)=O)C1
InChIInChI=1S/C13H23N3O4S/c1-10(17)15(2)7-5-14-12(18)9-21-13(19)16-6-4-11(8-16)20-3/h11H,4-9H2,1-3H3,(H,14,18)
InChIKeyKLXVMNKTIYHKTP-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.15
Rot. Bonds6

About S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate

S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate (PubChem CID 142529493) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate
PubChem CID142529493
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameS-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate
SMILESCOC1CCN(C(=O)SCC(=O)NCCN(C)C(C)=O)C1
InChIInChI=1S/C13H23N3O4S/c1-10(17)15(2)7-5-14-12(18)9-21-13(19)16-6-4-11(8-16)20-3/h11H,4-9H2,1-3H3,(H,14,18)
InChIKeyKLXVMNKTIYHKTP-UHFFFAOYSA-N
XLogP0.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate?
The IUPAC name of S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate (CID 142529493) is S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate.
What is the SMILES notation for S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate?
The canonical SMILES for S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate is COC1CCN(C(=O)SCC(=O)NCCN(C)C(C)=O)C1.
What is the InChIKey of S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate?
The InChIKey is KLXVMNKTIYHKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10(17)15(2)7-5-14-12(18)9-21-13(19)16-6-4-11(8-16)20-3/h11H,4-9H2,1-3H3,(H,14,18).
What are the key properties of S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate?
S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate has a molecular weight of 317.41 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[acetyl(methyl)amino]ethylamino]-2-oxoethyl] 3-methoxypyrrolidine-1-carbothioate is sourced from PubChem (CID 142529493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).