1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone

C25H25N3O3S2 — CID 17436241

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C25H25N3O3S2/c1-17-14-21(18(2)27(17)20-12-13-33(30,31)16-20)24(29)15-32-25-26-22-10-6-7-11-23(22)28(25)19-8-4-3-5-9-19/h3-11,14,20H,12-13,15-16H2,1-2H3
InChIKeyDPTUOBCXRUUFMF-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.78
Rot. Bonds6

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 17436241) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
PubChem CID17436241
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C25H25N3O3S2/c1-17-14-21(18(2)27(17)20-12-13-33(30,31)16-20)24(29)15-32-25-26-22-10-6-7-11-23(22)28(25)19-8-4-3-5-9-19/h3-11,14,20H,12-13,15-16H2,1-2H3
InChIKeyDPTUOBCXRUUFMF-UHFFFAOYSA-N
XLogP4.78
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone (CID 17436241) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is DPTUOBCXRUUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-17-14-21(18(2)27(17)20-12-13-33(30,31)16-20)24(29)15-32-25-26-22-10-6-7-11-23(22)28(25)19-8-4-3-5-9-19/h3-11,14,20H,12-13,15-16H2,1-2H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 479.63 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 17436241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).