ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C26H32N4O6S — CID 93143456

About ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93143456) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93143456
• Molecular Formula: C26H32N4O6S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C26H32N4O6S/c1-5-36-25(32)21-18(16-29-11-13-30(14-12-29)24(31)20-10-7-15-37-20)28(2)26(33)27-22(21)17-8-6-9-19(34-3)23(17)35-4/h6-10,15,22H,5,11-14,16H2,1-4H3,(H,27,33)/t22-/m0/s1
• InChIKey: BGEIKKDTXUACHB-QFIPXVFZSA-N
• XLogP: 2.74
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93143456) is ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3cccs3)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC.

What is the InChIKey of ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is BGEIKKDTXUACHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-5-36-25(32)21-18(16-29-11-13-30(14-12-29)24(31)20-10-7-15-37-20)28(2)26(33)27-22(21)17-8-6-9-19(34-3)23(17)35-4/h6-10,15,22H,5,11-14,16H2,1-4H3,(H,27,33)/t22-/m0/s1.

What are the key properties of ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93143456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).