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

C25H23N3O5S2 — CID 58896325

IUPACS-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCc3c[nH]c4ccccc34)cc2)nc1
InChIInChI=1S/C25H23N3O5S2/c1-17(29)34-16-24(30)19-6-11-25(27-15-19)28-35(31,32)21-9-7-20(8-10-21)33-13-12-18-14-26-23-5-3-2-4-22(18)23/h2-11,14-15,26H,12-13,16H2,1H3,(H,27,28)
InChIKeyQWJRAZLFDHMVBC-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.45
Rot. Bonds10

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

S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896325) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896325
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC NameS-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCc3c[nH]c4ccccc34)cc2)nc1
InChIInChI=1S/C25H23N3O5S2/c1-17(29)34-16-24(30)19-6-11-25(27-15-19)28-35(31,32)21-9-7-20(8-10-21)33-13-12-18-14-26-23-5-3-2-4-22(18)23/h2-11,14-15,26H,12-13,16H2,1H3,(H,27,28)
InChIKeyQWJRAZLFDHMVBC-UHFFFAOYSA-N
XLogP4.45
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896325) is S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCc3c[nH]c4ccccc34)cc2)nc1.
What is the InChIKey of S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is QWJRAZLFDHMVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-17(29)34-16-24(30)19-6-11-25(27-15-19)28-35(31,32)21-9-7-20(8-10-21)33-13-12-18-14-26-23-5-3-2-4-22(18)23/h2-11,14-15,26H,12-13,16H2,1H3,(H,27,28).
What are the key properties of S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 509.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).