ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C21H25ClN2O5S — CID 23950718

About ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950718) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950718
• Molecular Formula: C21H25ClN2O5S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.12
• IUPAC Name: ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)Nc2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C21H25ClN2O5S/c1-3-29-20(28)15-14-10-11(2)21(30-14)16(15)19(27)24(8-9-25)17(21)18(26)23-13-6-4-12(22)5-7-13/h4-7,11,14-17,25H,3,8-10H2,1-2H3,(H,23,26)/t11?,14-,15+,16-,17?,21?/m0/s1
• InChIKey: NPXSTTIHUZWDTE-IKGCHUJFSA-N
• XLogP: 2.17
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950718) is ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)Nc2ccc(Cl)cc2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NPXSTTIHUZWDTE-IKGCHUJFSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-29-20(28)15-14-10-11(2)21(30-14)16(15)19(27)24(8-9-25)17(21)18(26)23-13-6-4-12(22)5-7-13/h4-7,11,14-17,25H,3,8-10H2,1-2H3,(H,23,26)/t11?,14-,15+,16-,17?,21?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 452.96 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).