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

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

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-1-carboxylate (PubChem CID 168966781) has the molecular formula C23H19ClF5N5O4S and a molecular weight of 591.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate
PubChem CID	168966781
Molecular Formula	C23H19ClF5N5O4S
Molecular Weight	591.95 g/mol
Exact Mass	591.08
IUPAC Name	tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-1-carboxylate
SMILES	CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1nc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F
InChI	InChI=1S/C23H19ClF5N5O4S/c1-22(2,3)38-21(37)33-9-13(18(35)32(4)12-6-5-11(25)14(24)15(12)26)34(20(33)36)19-30-16(23(27,28)29)10-7-8-39-17(10)31-19/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKey	FKUULPIRCPTGLG-ZDUSSCGKSA-N
XLogP	5.85
TPSA	95.94 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-d]pyrimidin-2-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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate (CID 168966781) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-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-d]pyrimidin-2-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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1nc(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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate?

The InChIKey is FKUULPIRCPTGLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClF5N5O4S/c1-22(2,3)38-21(37)33-9-13(18(35)32(4)12-6-5-11(25)14(24)15(12)26)34(20(33)36)19-30-16(23(27,28)29)10-7-8-39-17(10)31-19/h5-8,13H,9H2,1-4H3/t13-/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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate?

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-1-carboxylate has a molecular weight of 591.95 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-d]pyrimidin-2-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 168966781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).