3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C30H31N5O2S — CID 100667842

About 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100667842) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100667842
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)cc1
• InChI: InChI=1S/C30H31N5O2S/c1-20-19-25(21(2)35(20)23-12-14-24(37-3)15-13-23)29-28(26-11-7-8-17-31-26)33-30(38)34(29)18-16-27(36)32-22-9-5-4-6-10-22/h4-15,17,19,28-29H,16,18H2,1-3H3,(H,32,36)(H,33,38)/t28-,29+/m1/s1
• InChIKey: MSNIDYGFFDPRKA-WDYNHAJCSA-N
• XLogP: 5.50
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.50
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 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100667842) is 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)cc1.

What is the InChIKey of 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is MSNIDYGFFDPRKA-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-20-19-25(21(2)35(20)23-12-14-24(37-3)15-13-23)29-28(26-11-7-8-17-31-26)33-30(38)34(29)18-16-27(36)32-22-9-5-4-6-10-22/h4-15,17,19,28-29H,16,18H2,1-3H3,(H,32,36)(H,33,38)/t28-,29+/m1/s1.

What are the key properties of 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 525.68 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100667842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).