(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H30N4O3S — CID 100599988

About (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100599988) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100599988
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N4O3S/c1-18(2)37-23-11-8-21(9-12-23)34-29(28(32-30(34)38)25-7-5-6-14-31-25)24-15-19(3)33(20(24)4)22-10-13-26-27(16-22)36-17-35-26/h5-16,18,28-29H,17H2,1-4H3,(H,32,38)/t28-,29-/m0/s1
• InChIKey: UTUIVXYPILTJBE-VMPREFPWSA-N
• XLogP: 6.18
• TPSA: 60.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100599988) is (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is UTUIVXYPILTJBE-VMPREFPWSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-18(2)37-23-11-8-21(9-12-23)34-29(28(32-30(34)38)25-7-5-6-14-31-25)24-15-19(3)33(20(24)4)22-10-13-26-27(16-22)36-17-35-26/h5-16,18,28-29H,17H2,1-4H3,(H,32,38)/t28-,29-/m0/s1.

What are the key properties of (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 526.66 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100599988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).