[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C22H19N3O6S2 — CID 2096870

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NNC(=O)c1cccs1
InChIInChI=1S/C22H19N3O6S2/c26-20(23-24-21(27)19-9-4-12-32-19)14-31-22(28)16-6-3-7-17(13-16)33(29,30)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13H,10-11,14H2,(H,23,26)(H,24,27)
InChIKeyZTQLBHCDOKSDCH-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.12
Rot. Bonds6

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2096870) has the molecular formula C22H19N3O6S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2096870
Molecular FormulaC22H19N3O6S2
Molecular Weight485.54 g/mol
Exact Mass485.07
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NNC(=O)c1cccs1
InChIInChI=1S/C22H19N3O6S2/c26-20(23-24-21(27)19-9-4-12-32-19)14-31-22(28)16-6-3-7-17(13-16)33(29,30)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13H,10-11,14H2,(H,23,26)(H,24,27)
InChIKeyZTQLBHCDOKSDCH-UHFFFAOYSA-N
XLogP2.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2096870) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NNC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is ZTQLBHCDOKSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S2/c26-20(23-24-21(27)19-9-4-12-32-19)14-31-22(28)16-6-3-7-17(13-16)33(29,30)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13H,10-11,14H2,(H,23,26)(H,24,27).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 485.54 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2096870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).