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

C23H21ClFN5O4S2 — CID 160698202

About ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-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-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 160698202) has the molecular formula C23H21ClFN5O4S2 and a molecular weight of 550.04 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-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-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 160698202
• Molecular Formula: C23H21ClFN5O4S2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.07
• IUPAC Name: ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-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)C3=NC=CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H21ClFN5O4S2/c1-2-34-23(31)19-17-11-14(29-36(32,33)18-4-3-7-26-18)12-30(17)21(22-27-8-9-35-22)28-20(19)15-6-5-13(25)10-16(15)24/h3,5-10,14,20,29H,2,4,11-12H2,1H3/t14-,20-/m0/s1
• InChIKey: UMBQYPZVNAZZTA-XOBRGWDASA-N
• XLogP: 3.56
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	3.56
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-(3H-pyrrol-2-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-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 160698202) is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-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-(3H-pyrrol-2-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-(3H-pyrrol-2-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)C3=NC=CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

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

The InChIKey is UMBQYPZVNAZZTA-XOBRGWDASA-N. The full InChI is InChI=1S/C23H21ClFN5O4S2/c1-2-34-23(31)19-17-11-14(29-36(32,33)18-4-3-7-26-18)12-30(17)21(22-27-8-9-35-22)28-20(19)15-6-5-13(25)10-16(15)24/h3,5-10,14,20,29H,2,4,11-12H2,1H3/t14-,20-/m0/s1.

What are the key properties of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-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-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 550.04 g/mol, XLogP of 3.56, 6 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-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 160698202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).