3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid

C30H35FN6O5S2 — CID 155421087

About 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid

3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid (PubChem CID 155421087) has the molecular formula C30H35FN6O5S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid
• PubChem CID: 155421087
• Molecular Formula: C30H35FN6O5S2
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.21
• IUPAC Name: 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=S)N(CC4(C(=O)O)CCOC4)CC3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C30H35FN6O5S2/c1-3-42-27(38)23-22(33-25(26-32-8-12-44-26)34-24(23)20-5-4-6-21(31)18(20)2)15-35-9-10-37-19(13-35)14-36(29(37)43)16-30(28(39)40)7-11-41-17-30/h4-6,8,12,19,24H,3,7,9-11,13-17H2,1-2H3,(H,33,34)(H,39,40)/t19?,24-,30?/m0/s1
• InChIKey: IJAAPLHWNDQLMV-HPOBGVFQSA-N
• XLogP: 2.58
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid?

The IUPAC name of 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid (CID 155421087) is 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid.

What is the SMILES notation for 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid?

The canonical SMILES for 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid is CCOC(=O)C1=C(CN2CCN3C(=S)N(CC4(C(=O)O)CCOC4)CC3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid?

The InChIKey is IJAAPLHWNDQLMV-HPOBGVFQSA-N. The full InChI is InChI=1S/C30H35FN6O5S2/c1-3-42-27(38)23-22(33-25(26-32-8-12-44-26)34-24(23)20-5-4-6-21(31)18(20)2)15-35-9-10-37-19(13-35)14-36(29(37)43)16-30(28(39)40)7-11-41-17-30/h4-6,8,12,19,24H,3,7,9-11,13-17H2,1-2H3,(H,33,34)(H,39,40)/t19?,24-,30?/m0/s1.

What are the key properties of 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid?

3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid has a molecular weight of 642.78 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 155421087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).