N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C30H31Cl2N5O2S — CID 100573208

About N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100573208) has the molecular formula C30H31Cl2N5O2S and a molecular weight of 596.58 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100573208
• Molecular Formula: C30H31Cl2N5O2S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1Cl
• InChI: InChI=1S/C30H31Cl2N5O2S/c1-17-15-30(2,3)36(4)25-14-21(31)20(13-19(17)25)28-27(24-8-6-7-11-33-24)35-29(40)37(28)18-9-10-23(22(32)12-18)34-26(38)16-39-5/h6-15,27-28H,16H2,1-5H3,(H,34,38)(H,35,40)/t27-,28+/m1/s1
• InChIKey: QGYPTMZYIKFCOK-IZLXSDGUSA-N
• XLogP: 6.78
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	6.78
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 N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100573208) is N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is QGYPTMZYIKFCOK-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2S/c1-17-15-30(2,3)36(4)25-14-21(31)20(13-19(17)25)28-27(24-8-6-7-11-33-24)35-29(40)37(28)18-9-10-23(22(32)12-18)34-26(38)16-39-5/h6-15,27-28H,16H2,1-5H3,(H,34,38)(H,35,40)/t27-,28+/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 596.58 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100573208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).