S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C25H23N3O5S2 — CID 58896322

IUPACS-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCn3ccc4ccccc43)cc2)nc1
InChIInChI=1S/C25H23N3O5S2/c1-18(29)34-17-24(30)20-6-11-25(26-16-20)27-35(31,32)22-9-7-21(8-10-22)33-15-14-28-13-12-19-4-2-3-5-23(19)28/h2-13,16H,14-15,17H2,1H3,(H,26,27)
InChIKeyLRDZDIGGUJSWLZ-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.38
Rot. Bonds10

About S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896322) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896322
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC NameS-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCn3ccc4ccccc43)cc2)nc1
InChIInChI=1S/C25H23N3O5S2/c1-18(29)34-17-24(30)20-6-11-25(26-16-20)27-35(31,32)22-9-7-21(8-10-22)33-15-14-28-13-12-19-4-2-3-5-23(19)28/h2-13,16H,14-15,17H2,1H3,(H,26,27)
InChIKeyLRDZDIGGUJSWLZ-UHFFFAOYSA-N
XLogP4.38
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.38
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-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896322) is S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCn3ccc4ccccc43)cc2)nc1.
What is the InChIKey of S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is LRDZDIGGUJSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-18(29)34-17-24(30)20-6-11-25(26-16-20)27-35(31,32)22-9-7-21(8-10-22)33-15-14-28-13-12-19-4-2-3-5-23(19)28/h2-13,16H,14-15,17H2,1H3,(H,26,27).
What are the key properties of S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 509.61 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[4-(2-indol-1-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).