2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

C24H23N3O4S2 — CID 41060758

IUPAC2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc21
InChIInChI=1S/C24H23N3O4S2/c1-27-19-10-6-5-9-18(19)22(23(27)17-7-3-2-4-8-17)20(28)14-32-24-26-25-21(31-24)13-16-11-12-33(29,30)15-16/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyMZOAFKVOPVNYDR-MRXNPFEDSA-N
MW481.60 g/mol
LogP4.18
Rot. Bonds7

About 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (PubChem CID 41060758) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
PubChem CID41060758
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc21
InChIInChI=1S/C24H23N3O4S2/c1-27-19-10-6-5-9-18(19)22(23(27)17-7-3-2-4-8-17)20(28)14-32-24-26-25-21(31-24)13-16-11-12-33(29,30)15-16/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyMZOAFKVOPVNYDR-MRXNPFEDSA-N
XLogP4.18
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone with MolForge

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Related Compounds

2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
CID 30621272
3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626575
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9379419
3-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60603594
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 41105405
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41105408
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41105407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The IUPAC name of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (CID 41060758) is 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The canonical SMILES for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc21.
What is the InChIKey of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The InChIKey is MZOAFKVOPVNYDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-27-19-10-6-5-9-18(19)22(23(27)17-7-3-2-4-8-17)20(28)14-32-24-26-25-21(31-24)13-16-11-12-33(29,30)15-16/h2-10,16H,11-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone has a molecular weight of 481.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is sourced from PubChem (CID 41060758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).