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

C27H31ClN4O4S — CID 98184114

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

ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98184114) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98184114
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCN(C(=O)c2cccs2)[C@H](C)C1
• InChI: InChI=1S/C27H31ClN4O4S/c1-4-12-32-21(17-30-13-14-31(18(3)16-30)25(33)22-11-8-15-37-22)23(26(34)36-5-2)24(29-27(32)35)19-9-6-7-10-20(19)28/h4,6-11,15,18,24H,1,5,12-14,16-17H2,2-3H3,(H,29,35)/t18-,24-/m1/s1
• InChIKey: IOXYVQXUJMSMEY-HOYKHHGWSA-N
• XLogP: 4.32
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 98184114) is ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCN(C(=O)c2cccs2)[C@H](C)C1.

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

The InChIKey is IOXYVQXUJMSMEY-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-4-12-32-21(17-30-13-14-31(18(3)16-30)25(33)22-11-8-15-37-22)23(26(34)36-5-2)24(29-27(32)35)19-9-6-7-10-20(19)28/h4,6-11,15,18,24H,1,5,12-14,16-17H2,2-3H3,(H,29,35)/t18-,24-/m1/s1.

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

ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2-chlorophenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98184114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).