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

C30H30ClN5O2S — CID 100593578

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

N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100593578) has the molecular formula C30H30ClN5O2S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100593578
• Molecular Formula: C30H30ClN5O2S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1NC(C)=O
• InChI: InChI=1S/C30H30ClN5O2S/c1-17-9-10-21(31)15-26(17)35-18(2)14-23(19(35)3)29-28(24-8-6-7-13-32-24)34-30(39)36(29)22-11-12-27(38-5)25(16-22)33-20(4)37/h6-16,28-29H,1-5H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1
• InChIKey: GAFUSVJLPMIGMK-WDYNHAJCSA-N
• XLogP: 6.60
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	6.60
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 N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100593578) is N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1NC(C)=O.

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

The InChIKey is GAFUSVJLPMIGMK-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H30ClN5O2S/c1-17-9-10-21(31)15-26(17)35-18(2)14-23(19(35)3)29-28(24-8-6-7-13-32-24)34-30(39)36(29)22-11-12-27(38-5)25(16-22)33-20(4)37/h6-16,28-29H,1-5H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1.

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

N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 560.12 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100593578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).