2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C25H24N4O3S — CID 4841062

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(-c3ccccc3)cn2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N4O3S/c1-16-10-20(17(2)28(16)12-18-8-9-23-24(11-18)32-15-31-23)22(30)14-33-25-27-21(13-29(25)26)19-6-4-3-5-7-19/h3-11,13H,12,14-15,26H2,1-2H3
InChIKeyMYPVWUDTSKCRSP-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.43
Rot. Bonds7

About 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4841062) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4841062
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(-c3ccccc3)cn2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N4O3S/c1-16-10-20(17(2)28(16)12-18-8-9-23-24(11-18)32-15-31-23)22(30)14-33-25-27-21(13-29(25)26)19-6-4-3-5-7-19/h3-11,13H,12,14-15,26H2,1-2H3
InChIKeyMYPVWUDTSKCRSP-UHFFFAOYSA-N
XLogP4.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4841062) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(-c3ccccc3)cn2N)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is MYPVWUDTSKCRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-10-20(17(2)28(16)12-18-8-9-23-24(11-18)32-15-31-23)22(30)14-33-25-27-21(13-29(25)26)19-6-4-3-5-7-19/h3-11,13H,12,14-15,26H2,1-2H3.
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 460.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4841062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).