(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C27H22N2O4S2 — CID 46885652

IUPAC(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIInChI=1S/C27H22N2O4S2/c1-18-23-9-4-8-21(13-14-24(30)28-35(32,33)25-10-5-15-34-25)26(23)29(27(18)31)17-19-11-12-20-6-2-3-7-22(20)16-19/h2-16,18H,17H2,1H3,(H,28,30)/b14-13+
InChIKeyFRTOLCKMUDEYIX-BUHFOSPRSA-N
MW502.62 g/mol
LogP5.07
Rot. Bonds6

About (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 46885652) has the molecular formula C27H22N2O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID46885652
Molecular FormulaC27H22N2O4S2
Molecular Weight502.62 g/mol
Exact Mass502.10
IUPAC Name(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIInChI=1S/C27H22N2O4S2/c1-18-23-9-4-8-21(13-14-24(30)28-35(32,33)25-10-5-15-34-25)26(23)29(27(18)31)17-19-11-12-20-6-2-3-7-22(20)16-19/h2-16,18H,17H2,1H3,(H,28,30)/b14-13+
InChIKeyFRTOLCKMUDEYIX-BUHFOSPRSA-N
XLogP5.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 46885652) is (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21.
What is the InChIKey of (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is FRTOLCKMUDEYIX-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H22N2O4S2/c1-18-23-9-4-8-21(13-14-24(30)28-35(32,33)25-10-5-15-34-25)26(23)29(27(18)31)17-19-11-12-20-6-2-3-7-22(20)16-19/h2-16,18H,17H2,1H3,(H,28,30)/b14-13+.
What are the key properties of (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 46885652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).