S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C18H16N2O4S2 — CID 11560153

IUPACS-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-12(21)25-11-18(22)13-2-4-15(5-3-13)20-26(23,24)16-6-7-17-14(10-16)8-9-19-17/h2-10,19-20H,11H2,1H3
InChIKeyTZAAYYHCMUYQJR-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.43
Rot. Bonds6

About S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11560153) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11560153
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC NameS-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-12(21)25-11-18(22)13-2-4-15(5-3-13)20-26(23,24)16-6-7-17-14(10-16)8-9-19-17/h2-10,19-20H,11H2,1H3
InChIKeyTZAAYYHCMUYQJR-UHFFFAOYSA-N
XLogP3.43
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11560153) is S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is TZAAYYHCMUYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-12(21)25-11-18(22)13-2-4-15(5-3-13)20-26(23,24)16-6-7-17-14(10-16)8-9-19-17/h2-10,19-20H,11H2,1H3.
What are the key properties of S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 388.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11560153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).