(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione

C26H23N5O2S2 — CID 101419395

IUPAC(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCn1c([C@@H]2c3nc(Sc4ccccc4)n(C)c3C[C@H]3C(=O)NC(=O)[C@@H]23)cnc1Sc1ccccc1
InChIInChI=1S/C26H23N5O2S2/c1-30-18-13-17-20(24(33)29-23(17)32)21(22(18)28-26(30)35-16-11-7-4-8-12-16)19-14-27-25(31(19)2)34-15-9-5-3-6-10-15/h3-12,14,17,20-21H,13H2,1-2H3,(H,29,32,33)/t17-,20-,21+/m1/s1
InChIKeyZBIOELPHQCLNPU-UIFIKXQLSA-N
MW501.64 g/mol
LogP4.03
Rot. Bonds5

About (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione

(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 101419395) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID101419395
Molecular FormulaC26H23N5O2S2
Molecular Weight501.64 g/mol
Exact Mass501.13
IUPAC Name(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCn1c([C@@H]2c3nc(Sc4ccccc4)n(C)c3C[C@H]3C(=O)NC(=O)[C@@H]23)cnc1Sc1ccccc1
InChIInChI=1S/C26H23N5O2S2/c1-30-18-13-17-20(24(33)29-23(17)32)21(22(18)28-26(30)35-16-11-7-4-8-12-16)19-14-27-25(31(19)2)34-15-9-5-3-6-10-15/h3-12,14,17,20-21H,13H2,1-2H3,(H,29,32,33)/t17-,20-,21+/m1/s1
InChIKeyZBIOELPHQCLNPU-UIFIKXQLSA-N
XLogP4.03
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione (CID 101419395) is (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione is Cn1c([C@@H]2c3nc(Sc4ccccc4)n(C)c3C[C@H]3C(=O)NC(=O)[C@@H]23)cnc1Sc1ccccc1.
What is the InChIKey of (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is ZBIOELPHQCLNPU-UIFIKXQLSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-30-18-13-17-20(24(33)29-23(17)32)21(22(18)28-26(30)35-16-11-7-4-8-12-16)19-14-27-25(31(19)2)34-15-9-5-3-6-10-15/h3-12,14,17,20-21H,13H2,1-2H3,(H,29,32,33)/t17-,20-,21+/m1/s1.
What are the key properties of (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione?
(4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 501.64 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS,8R)-3-methyl-8-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanyl-4,4a,7a,8-tetrahydropyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 101419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).