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

C30H30BrN5O2S — CID 100716265

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

3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100716265) has the molecular formula C30H30BrN5O2S and a molecular weight of 604.57 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100716265
• Molecular Formula: C30H30BrN5O2S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 603.13
• IUPAC Name: 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc(Br)cc2)c1C
• InChI: InChI=1S/C30H30BrN5O2S/c1-19-18-23(20(2)36(19)22-13-11-21(31)12-14-22)29-28(25-9-6-7-16-32-25)34-30(39)35(29)17-15-27(37)33-24-8-4-5-10-26(24)38-3/h4-14,16,18,28-29H,15,17H2,1-3H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1
• InChIKey: ZDQWEESISROZQL-WDYNHAJCSA-N
• XLogP: 6.26
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	6.26
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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100716265) is 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc(Br)cc2)c1C.

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

The InChIKey is ZDQWEESISROZQL-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H30BrN5O2S/c1-19-18-23(20(2)36(19)22-13-11-21(31)12-14-22)29-28(25-9-6-7-16-32-25)34-30(39)35(29)17-15-27(37)33-24-8-4-5-10-26(24)38-3/h4-14,16,18,28-29H,15,17H2,1-3H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1.

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

3-[(4S,5S)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 604.57 g/mol, XLogP of 6.26, 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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).