2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C30H30N4O3S — CID 100599497

About 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100599497) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100599497
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1C(=O)O
• InChI: InChI=1S/C30H30N4O3S/c1-18(2)37-22-14-12-21(13-15-22)34-28(27(32-30(34)38)25-10-7-8-16-31-25)24-17-19(3)33(20(24)4)26-11-6-5-9-23(26)29(35)36/h5-18,27-28H,1-4H3,(H,32,38)(H,35,36)/t27-,28+/m0/s1
• InChIKey: CBPRGNKPXJBFPI-WUFINQPMSA-N
• XLogP: 6.15
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100599497) is 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1C(=O)O.

What is the InChIKey of 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is CBPRGNKPXJBFPI-WUFINQPMSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-18(2)37-22-14-12-21(13-15-22)34-28(27(32-30(34)38)25-10-7-8-16-31-25)24-17-19(3)33(20(24)4)26-11-6-5-9-23(26)29(35)36/h5-18,27-28H,1-4H3,(H,32,38)(H,35,36)/t27-,28+/m0/s1.

What are the key properties of 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 526.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100599497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).