1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C24H27N3O4S2 — CID 41243065

IUPAC1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C24H27N3O4S2/c1-15-10-21(16(2)27(15)20-7-6-18-4-3-5-19(18)12-20)22(28)13-32-24-26-25-23(31-24)11-17-8-9-33(29,30)14-17/h6-7,10,12,17H,3-5,8-9,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyWVHKGDUSGFAAKI-QGZVFWFLSA-N
MW485.63 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41243065) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID41243065
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C24H27N3O4S2/c1-15-10-21(16(2)27(15)20-7-6-18-4-3-5-19(18)12-20)22(28)13-32-24-26-25-23(31-24)11-17-8-9-33(29,30)14-17/h6-7,10,12,17H,3-5,8-9,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyWVHKGDUSGFAAKI-QGZVFWFLSA-N
XLogP3.92
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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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
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46825680
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18281529
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
1-[2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 9379364
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
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
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-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7861252

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 41243065) is 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1-c1ccc2c(c1)CCC2.
What is the InChIKey of 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WVHKGDUSGFAAKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-15-10-21(16(2)27(15)20-7-6-18-4-3-5-19(18)12-20)22(28)13-32-24-26-25-23(31-24)11-17-8-9-33(29,30)14-17/h6-7,10,12,17H,3-5,8-9,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 485.63 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).