S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C19H23N3O5S2 — CID 58896362

IUPACS-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCN(C)C)c2)nc1
InChIInChI=1S/C19H23N3O5S2/c1-14(23)28-13-18(24)15-7-8-19(20-12-15)21-29(25,26)17-6-4-5-16(11-17)27-10-9-22(2)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
InChIKeyDFEPYWZPUISPCV-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.29
Rot. Bonds10

About S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896362) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896362
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameS-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCN(C)C)c2)nc1
InChIInChI=1S/C19H23N3O5S2/c1-14(23)28-13-18(24)15-7-8-19(20-12-15)21-29(25,26)17-6-4-5-16(11-17)27-10-9-22(2)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
InChIKeyDFEPYWZPUISPCV-UHFFFAOYSA-N
XLogP2.29
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896362) is S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OCCN(C)C)c2)nc1.
What is the InChIKey of S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is DFEPYWZPUISPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-14(23)28-13-18(24)15-7-8-19(20-12-15)21-29(25,26)17-6-4-5-16(11-17)27-10-9-22(2)3/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21).
What are the key properties of S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 437.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[3-[2-(dimethylamino)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).