S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate

C16H14N2O2S — CID 915288

IUPACS-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate
SMILESO=C(CN[C@H]1C(=O)Nc2ccccc21)Sc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-14(21-11-6-2-1-3-7-11)10-17-15-12-8-4-5-9-13(12)18-16(15)20/h1-9,15,17H,10H2,(H,18,20)/t15-/m1/s1
InChIKeyRXWHDAJZYUBKGZ-OAHLLOKOSA-N
MW298.37 g/mol
LogP2.59
Rot. Bonds4

About S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate

S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate (PubChem CID 915288) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate
PubChem CID915288
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC NameS-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate
SMILESO=C(CN[C@H]1C(=O)Nc2ccccc21)Sc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-14(21-11-6-2-1-3-7-11)10-17-15-12-8-4-5-9-13(12)18-16(15)20/h1-9,15,17H,10H2,(H,18,20)/t15-/m1/s1
InChIKeyRXWHDAJZYUBKGZ-OAHLLOKOSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate?
The IUPAC name of S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate (CID 915288) is S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate.
What is the SMILES notation for S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate?
The canonical SMILES for S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate is O=C(CN[C@H]1C(=O)Nc2ccccc21)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate?
The InChIKey is RXWHDAJZYUBKGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-14(21-11-6-2-1-3-7-11)10-17-15-12-8-4-5-9-13(12)18-16(15)20/h1-9,15,17H,10H2,(H,18,20)/t15-/m1/s1.
What are the key properties of S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate?
S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate has a molecular weight of 298.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[[(3R)-2-oxo-1,3-dihydroindol-3-yl]amino]ethanethioate is sourced from PubChem (CID 915288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).