(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid

C33H32BrFN6O5S — CID 138583156

About (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid

(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid (PubChem CID 138583156) has the molecular formula C33H32BrFN6O5S and a molecular weight of 723.62 g/mol. Its IUPAC name is (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid
• PubChem CID: 138583156
• Molecular Formula: C33H32BrFN6O5S
• Molecular Weight: 723.62 g/mol
• Exact Mass: 722.13
• IUPAC Name: (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C(C)=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C33H32BrFN6O5S/c1-3-46-32(44)28-26(37-30(31-36-10-13-47-31)38-29(28)24-9-6-21(35)15-25(24)34)18-39-11-12-40-23(16-39)17-41(33(40)45)22-7-4-20(5-8-22)19(2)14-27(42)43/h4-10,13-15,23,29H,3,11-12,16-18H2,1-2H3,(H,37,38)(H,42,43)/b19-14+/t23-,29-/m0/s1
• InChIKey: ADVXHJXFFXUICV-FVCMLNRUSA-N
• XLogP: 5.07
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid?

The IUPAC name of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid (CID 138583156) is (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C(C)=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid?

The InChIKey is ADVXHJXFFXUICV-FVCMLNRUSA-N. The full InChI is InChI=1S/C33H32BrFN6O5S/c1-3-46-32(44)28-26(37-30(31-36-10-13-47-31)38-29(28)24-9-6-21(35)15-25(24)34)18-39-11-12-40-23(16-39)17-41(33(40)45)22-7-4-20(5-8-22)19(2)14-27(42)43/h4-10,13-15,23,29H,3,11-12,16-18H2,1-2H3,(H,37,38)(H,42,43)/b19-14+/t23-,29-/m0/s1.

What are the key properties of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid?

(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid has a molecular weight of 723.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]but-2-enoic acid is sourced from PubChem (CID 138583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).