ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C22H22ClFN4O5S2 — CID 126756984

About ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756984) has the molecular formula C22H22ClFN4O5S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126756984
• Molecular Formula: C22H22ClFN4O5S2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.07
• IUPAC Name: ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2C[C@H](NS(=O)(=O)C3COC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C22H22ClFN4O5S2/c1-2-33-22(29)18-17-8-13(27-35(30,31)14-10-32-11-14)9-28(17)20(21-25-5-6-34-21)26-19(18)15-4-3-12(24)7-16(15)23/h3-7,13-14,19,27H,2,8-11H2,1H3/t13-,19-/m0/s1
• InChIKey: RDZKPUFINYJOEH-DJJJIMSYSA-N
• XLogP: 2.65
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756984) is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-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,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](NS(=O)(=O)C3COC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

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

The InChIKey is RDZKPUFINYJOEH-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S2/c1-2-33-22(29)18-17-8-13(27-35(30,31)14-10-32-11-14)9-28(17)20(21-25-5-6-34-21)26-19(18)15-4-3-12(24)7-16(15)23/h3-7,13-14,19,27H,2,8-11H2,1H3/t13-,19-/m0/s1.

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

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).