ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C32H38F3N5O6S — CID 175771675

About ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175771675) has the molecular formula C32H38F3N5O6S and a molecular weight of 677.75 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 175771675
• Molecular Formula: C32H38F3N5O6S
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.25
• IUPAC Name: ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: C=CCOC(=O)[C@](C)(CCN1OC[C@H]2[C@@H]1C(F)(F)CN2CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1)OC
• InChI: InChI=1S/C32H38F3N5O6S/c1-6-14-45-30(42)31(4,43-5)11-13-40-26-23(17-46-40)39(18-32(26,34)35)16-22-24(29(41)44-7-2)25(20-9-8-10-21(33)19(20)3)38-27(37-22)28-36-12-15-47-28/h6,8-10,12,15,23,25-26H,1,7,11,13-14,16-18H2,2-5H3,(H,37,38)/t23-,25-,26+,31-/m0/s1
• InChIKey: MUTSESQUZQMSMQ-SDKBUELTSA-N
• XLogP: 3.96
• TPSA: 114.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175771675) is ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is C=CCOC(=O)[C@](C)(CCN1OC[C@H]2[C@@H]1C(F)(F)CN2CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1)OC.

What is the InChIKey of ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is MUTSESQUZQMSMQ-SDKBUELTSA-N. The full InChI is InChI=1S/C32H38F3N5O6S/c1-6-14-45-30(42)31(4,43-5)11-13-40-26-23(17-46-40)39(18-32(26,34)35)16-22-24(29(41)44-7-2)25(20-9-8-10-21(33)19(20)3)38-27(37-22)28-36-12-15-47-28/h6,8-10,12,15,23,25-26H,1,7,11,13-14,16-18H2,2-5H3,(H,37,38)/t23-,25-,26+,31-/m0/s1.

What are the key properties of ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 677.75 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aR,6aR)-6,6-difluoro-1-[(3S)-3-methoxy-3-methyl-4-oxo-4-prop-2-enoxybutyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175771675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).