ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H27BrN2O5S — CID 23950690

About ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950690) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950690
• Molecular Formula: C22H27BrN2O5S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 510.08
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C22H27BrN2O5S/c1-4-30-21(29)15-16-20(28)25(7-8-26)18(22(16)10-13(23)17(15)31-22)19(27)24-14-9-11(2)5-6-12(14)3/h5-6,9,13,15-18,26H,4,7-8,10H2,1-3H3,(H,24,27)/t13?,15-,16+,17-,18?,22?/m1/s1
• InChIKey: JFBYPPGAHBJMPM-TYMCPQIHSA-N
• XLogP: 2.26
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950690) is ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N(CCO)C(=O)[C@H]13.

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

The InChIKey is JFBYPPGAHBJMPM-TYMCPQIHSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-4-30-21(29)15-16-20(28)25(7-8-26)18(22(16)10-13(23)17(15)31-22)19(27)24-14-9-11(2)5-6-12(14)3/h5-6,9,13,15-18,26H,4,7-8,10H2,1-3H3,(H,24,27)/t13?,15-,16+,17-,18?,22?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).