2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone

C23H22N4O3S2 — CID 46659764

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESCn1c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22N4O3S2/c1-27-22(16-11-12-32(29,30)14-16)25-26-23(27)31-13-19(28)20-17-9-5-6-10-18(17)24-21(20)15-7-3-2-4-8-15/h2-10,16,24H,11-14H2,1H3
InChIKeyIOGVNBNYRCBPON-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.84
Rot. Bonds6

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone

2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone (PubChem CID 46659764) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
PubChem CID46659764
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESCn1c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22N4O3S2/c1-27-22(16-11-12-32(29,30)14-16)25-26-23(27)31-13-19(28)20-17-9-5-6-10-18(17)24-21(20)15-7-3-2-4-8-15/h2-10,16,24H,11-14H2,1H3
InChIKeyIOGVNBNYRCBPON-UHFFFAOYSA-N
XLogP3.84
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone (CID 46659764) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone is Cn1c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The InChIKey is IOGVNBNYRCBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-27-22(16-11-12-32(29,30)14-16)25-26-23(27)31-13-19(28)20-17-9-5-6-10-18(17)24-21(20)15-7-3-2-4-8-15/h2-10,16,24H,11-14H2,1H3.
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone has a molecular weight of 466.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 46659764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).