(E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

C24H25FN4O5S — CID 139302952

About (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

(E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (PubChem CID 139302952) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• PubChem CID: 139302952
• Molecular Formula: C24H25FN4O5S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• SMILES: COC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C
• InChI: InChI=1S/C24H25FN4O5S/c1-14-11-15(25)3-5-17(14)21-20(24(32)33-2)18(27-22(28-21)23-26-7-10-35-23)13-29-8-9-34-16(12-29)4-6-19(30)31/h3-7,10-11,16,21H,8-9,12-13H2,1-2H3,(H,27,28)(H,30,31)/b6-4+/t16?,21-/m0/s1
• InChIKey: FLHCBEJAACOFBL-OIGZPQKISA-N
• XLogP: 2.45
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.45
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-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (CID 139302952) is (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is COC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C.

What is the InChIKey of (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The InChIKey is FLHCBEJAACOFBL-OIGZPQKISA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-14-11-15(25)3-5-17(14)21-20(24(32)33-2)18(27-22(28-21)23-26-7-10-35-23)13-29-8-9-34-16(12-29)4-6-19(30)31/h3-7,10-11,16,21H,8-9,12-13H2,1-2H3,(H,27,28)(H,30,31)/b6-4+/t16?,21-/m0/s1.

What are the key properties of (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

(E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid has a molecular weight of 500.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139302952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).