2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C20H20N2O4S2 — CID 3475144

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4CC3C)nc2c1
InChIInChI=1S/C20H20N2O4S2/c1-3-28(24,25)15-8-9-18-16(11-15)21-20(26-18)27-12-19(23)22-13(2)10-14-6-4-5-7-17(14)22/h4-9,11,13H,3,10,12H2,1-2H3
InChIKeyVRINWHZEHPVKJE-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.69
Rot. Bonds5

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3475144) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3475144
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4CC3C)nc2c1
InChIInChI=1S/C20H20N2O4S2/c1-3-28(24,25)15-8-9-18-16(11-15)21-20(26-18)27-12-19(23)22-13(2)10-14-6-4-5-7-17(14)22/h4-9,11,13H,3,10,12H2,1-2H3
InChIKeyVRINWHZEHPVKJE-UHFFFAOYSA-N
XLogP3.69
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3475144) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4CC3C)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is VRINWHZEHPVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-3-28(24,25)15-8-9-18-16(11-15)21-20(26-18)27-12-19(23)22-13(2)10-14-6-4-5-7-17(14)22/h4-9,11,13H,3,10,12H2,1-2H3.
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 416.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3475144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).