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

C26H25N3O5S2 — CID 58896310

IUPACS-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCn3ccc4ccccc43)cc2)nc1
InChIInChI=1S/C26H25N3O5S2/c1-19(30)35-18-25(31)21-7-12-26(27-17-21)28-36(32,33)23-10-8-22(9-11-23)34-16-4-14-29-15-13-20-5-2-3-6-24(20)29/h2-3,5-13,15,17H,4,14,16,18H2,1H3,(H,27,28)
InChIKeyRCWJTYJWXAITFR-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.77
Rot. Bonds11

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

S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896310) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896310
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC NameS-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCn3ccc4ccccc43)cc2)nc1
InChIInChI=1S/C26H25N3O5S2/c1-19(30)35-18-25(31)21-7-12-26(27-17-21)28-36(32,33)23-10-8-22(9-11-23)34-16-4-14-29-15-13-20-5-2-3-6-24(20)29/h2-3,5-13,15,17H,4,14,16,18H2,1H3,(H,27,28)
InChIKeyRCWJTYJWXAITFR-UHFFFAOYSA-N
XLogP4.77
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896310) is S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCn3ccc4ccccc43)cc2)nc1.
What is the InChIKey of S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is RCWJTYJWXAITFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-19(30)35-18-25(31)21-7-12-26(27-17-21)28-36(32,33)23-10-8-22(9-11-23)34-16-4-14-29-15-13-20-5-2-3-6-24(20)29/h2-3,5-13,15,17H,4,14,16,18H2,1H3,(H,27,28).
What are the key properties of S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 523.64 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[4-(3-indol-1-ylpropoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).