3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide

C28H26ClN5O2S — CID 100714853

About 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide

3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100714853) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100714853
• Molecular Formula: C28H26ClN5O2S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1
• InChI: InChI=1S/C28H26ClN5O2S/c1-36-24-13-3-2-10-21(24)31-25(35)14-17-34-27(26(32-28(34)37)22-11-4-5-15-30-22)23-12-7-16-33(23)20-9-6-8-19(29)18-20/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,31,35)(H,32,37)/t26-,27-/m0/s1
• InChIKey: QTWMZWNNSOEDCB-SVBPBHIXSA-N
• XLogP: 5.54
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100714853) is 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

What is the SMILES notation for 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The canonical SMILES for 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1.

What is the InChIKey of 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The InChIKey is QTWMZWNNSOEDCB-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c1-36-24-13-3-2-10-21(24)31-25(35)14-17-34-27(26(32-28(34)37)22-11-4-5-15-30-22)23-12-7-16-33(23)20-9-6-8-19(29)18-20/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,31,35)(H,32,37)/t26-,27-/m0/s1.

What are the key properties of 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 532.07 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100714853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).