tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate

C24H20ClF5N4O4S — CID 168966830

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate (PubChem CID 168966830) has the molecular formula C24H20ClF5N4O4S and a molecular weight of 590.96 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate
• PubChem CID: 168966830
• Molecular Formula: C24H20ClF5N4O4S
• Molecular Weight: 590.96 g/mol
• Exact Mass: 590.08
• IUPAC Name: tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate
• SMILES: CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C24H20ClF5N4O4S/c1-23(2,3)38-22(37)33-10-15(20(35)32(4)14-6-5-13(26)17(25)18(14)27)34(21(33)36)16-9-12(24(28,29)30)11-7-8-39-19(11)31-16/h5-9,15H,10H2,1-4H3/t15-/m0/s1
• InChIKey: FZWAYMRVMTUTNY-HNNXBMFYSA-N
• XLogP: 6.46
• TPSA: 83.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.96
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate (CID 168966830) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate?

The InChIKey is FZWAYMRVMTUTNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClF5N4O4S/c1-23(2,3)38-22(37)33-10-15(20(35)32(4)14-6-5-13(26)17(25)18(14)27)34(21(33)36)16-9-12(24(28,29)30)11-7-8-39-19(11)31-16/h5-9,15H,10H2,1-4H3/t15-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate?

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate has a molecular weight of 590.96 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 168966830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).