ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H28BrClN2O5S — CID 23781021

About ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781021) has the molecular formula C24H28BrClN2O5S and a molecular weight of 571.92 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781021
• Molecular Formula: C24H28BrClN2O5S
• Molecular Weight: 571.92 g/mol
• Exact Mass: 570.06
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccccc1Cl
• InChI: InChI=1S/C24H28BrClN2O5S/c1-3-10-27(16-9-6-5-8-15(16)26)22(31)20-24-13-14(25)19(34-24)17(23(32)33-4-2)18(24)21(30)28(20)11-7-12-29/h3,5-6,8-9,14,17-20,29H,1,4,7,10-13H2,2H3/t14?,17-,18+,19-,20?,24?/m1/s1
• InChIKey: MZLHMNRKLCDLFH-UHYZHGAXSA-N
• XLogP: 3.27
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.92
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781021) is ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccccc1Cl.

What is the InChIKey of ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MZLHMNRKLCDLFH-UHYZHGAXSA-N. The full InChI is InChI=1S/C24H28BrClN2O5S/c1-3-10-27(16-9-6-5-8-15(16)26)22(31)20-24-13-14(25)19(34-24)17(23(32)33-4-2)18(24)21(30)28(20)11-7-12-29/h3,5-6,8-9,14,17-20,29H,1,4,7,10-13H2,2H3/t14?,17-,18+,19-,20?,24?/m1/s1.

What are the key properties of ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 571.92 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).