ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C23H22BrFN4O4S2 — CID 126756637

About ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756637) has the molecular formula C23H22BrFN4O4S2 and a molecular weight of 581.49 g/mol. Its IUPAC name is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126756637
• Molecular Formula: C23H22BrFN4O4S2
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.02
• IUPAC Name: ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2CC(/C=N/S(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H22BrFN4O4S2/c1-2-33-23(30)19-18-9-13(11-27-35(31,32)15-4-5-15)12-29(18)21(22-26-7-8-34-22)28-20(19)16-6-3-14(25)10-17(16)24/h3,6-8,10-11,13,15,20H,2,4-5,9,12H2,1H3/b27-11+/t13?,20-/m0/s1
• InChIKey: NXFMSXWKEJYRFT-YLRRUZKHSA-N
• XLogP: 4.25
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756637) is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(/C=N/S(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is NXFMSXWKEJYRFT-YLRRUZKHSA-N. The full InChI is InChI=1S/C23H22BrFN4O4S2/c1-2-33-23(30)19-18-9-13(11-27-35(31,32)15-4-5-15)12-29(18)21(22-26-7-8-34-22)28-20(19)16-6-3-14(25)10-17(16)24/h3,6-8,10-11,13,15,20H,2,4-5,9,12H2,1H3/b27-11+/t13?,20-/m0/s1.

What are the key properties of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 581.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(E)-cyclopropylsulfonyliminomethyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).