1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone

C25H29N3O3S2 — CID 25370839

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H29N3O3S2/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/h3-5,8-9,14,20H,6-7,10-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyUENJMZOESZIATQ-HXUWFJFHSA-N
MW483.66 g/mol
LogP4.50
Rot. Bonds6

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 25370839) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
PubChem CID25370839
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H29N3O3S2/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/h3-5,8-9,14,20H,6-7,10-13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyUENJMZOESZIATQ-HXUWFJFHSA-N
XLogP4.50
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone (CID 25370839) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is UENJMZOESZIATQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N3O3S2/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/h3-5,8-9,14,20H,6-7,10-13,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 483.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 25370839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).