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

C25H21ClF5N5O5S — CID 168966899

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

tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 168966899) has the molecular formula C25H21ClF5N5O5S and a molecular weight of 633.98 g/mol. Its IUPAC name is tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate
• PubChem CID: 168966899
• Molecular Formula: C25H21ClF5N5O5S
• Molecular Weight: 633.98 g/mol
• Exact Mass: 633.09
• IUPAC Name: tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate
• SMILES: CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2cc(C(N)=O)sc2n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C25H21ClF5N5O5S/c1-24(2,3)41-23(40)35-9-14(21(38)34(4)13-6-5-12(27)17(26)18(13)28)36(22(35)39)16-8-11(25(29,30)31)10-7-15(19(32)37)42-20(10)33-16/h5-8,14H,9H2,1-4H3,(H2,32,37)/t14-/m0/s1
• InChIKey: KZAGJKONZOBBJT-AWEZNQCLSA-N
• XLogP: 5.55
• TPSA: 126.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate (CID 168966899) is tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)c2cc(C(N)=O)sc2n1)c1ccc(F)c(Cl)c1F.

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

The InChIKey is KZAGJKONZOBBJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClF5N5O5S/c1-24(2,3)41-23(40)35-9-14(21(38)34(4)13-6-5-12(27)17(26)18(13)28)36(22(35)39)16-8-11(25(29,30)31)10-7-15(19(32)37)42-20(10)33-16/h5-8,14H,9H2,1-4H3,(H2,32,37)/t14-/m0/s1.

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

tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 633.98 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[2-carbamoyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168966899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).