3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

C26H34ClN6O4S3+ — CID 155744912

About 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid

3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 155744912) has the molecular formula C26H34ClN6O4S3+ and a molecular weight of 626.25 g/mol. Its IUPAC name is 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 155744912
• Molecular Formula: C26H34ClN6O4S3+
• Molecular Weight: 626.25 g/mol
• Exact Mass: 625.15
• IUPAC Name: 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C(=O)O)CC3C2)NC(c2nccs2)[NH2+]C1c1sccc1Cl
• InChI: InChI=1S/C26H33ClN6O4S3/c1-4-37-23(34)18-17(29-21(22-28-6-10-40-22)30-19(18)20-16(27)5-9-39-20)13-31-7-8-33-15(11-31)12-32(25(33)38)14-26(2,3)24(35)36/h5-6,9-10,15,19,21,29-30H,4,7-8,11-14H2,1-3H3,(H,35,36)/p+1
• InChIKey: LVWBWXHBJFCHIP-UHFFFAOYSA-O
• XLogP: 2.28
• TPSA: 114.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.25
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid (CID 155744912) is 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C(=O)O)CC3C2)NC(c2nccs2)[NH2+]C1c1sccc1Cl.

What is the InChIKey of 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is LVWBWXHBJFCHIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33ClN6O4S3/c1-4-37-23(34)18-17(29-21(22-28-6-10-40-22)30-19(18)20-16(27)5-9-39-20)13-31-7-8-33-15(11-31)12-32(25(33)38)14-26(2,3)24(35)36/h5-6,9-10,15,19,21,29-30H,4,7-8,11-14H2,1-3H3,(H,35,36)/p+1.

What are the key properties of 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid?

3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 626.25 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-(3-chlorothiophen-2-yl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155744912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).