(4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H31ClN4O2S — CID 100600280

About (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100600280) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100600280
• Molecular Formula: C30H31ClN4O2S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.19
• IUPAC Name: (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C
• InChI: InChI=1S/C30H31ClN4O2S/c1-18(2)37-23-12-10-22(11-13-23)35-29(28(33-30(35)38)25-8-6-7-15-32-25)24-16-19(3)34(20(24)4)26-17-21(31)9-14-27(26)36-5/h6-18,28-29H,1-5H3,(H,33,38)/t28-,29+/m1/s1
• InChIKey: DBAJMQDTORPENT-WDYNHAJCSA-N
• XLogP: 7.12
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
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 (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100600280) is (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c1C.

What is the InChIKey of (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DBAJMQDTORPENT-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-18(2)37-23-12-10-22(11-13-23)35-29(28(33-30(35)38)25-8-6-7-15-32-25)24-16-19(3)34(20(24)4)26-17-21(31)9-14-27(26)36-5/h6-18,28-29H,1-5H3,(H,33,38)/t28-,29+/m1/s1.

What are the key properties of (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 547.12 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100600280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).