ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H27ClN2O5S — CID 23809888

About ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809888) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23809888
• Molecular Formula: C22H27ClN2O5S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.13
• IUPAC Name: ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C22H27ClN2O5S/c1-4-30-20(29)16-15-19(28)25(12(2)11-26)17(22(15)10-9-21(16,3)31-22)18(27)24-14-7-5-13(23)6-8-14/h5-8,12,15-17,26H,4,9-11H2,1-3H3,(H,24,27)/t12-,15+,16+,17?,21-,22?/m1/s1
• InChIKey: SBPGUMTYAUMYJL-KNCXPNQGSA-N
• XLogP: 2.70
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809888) is ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(C)S3.

What is the InChIKey of ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SBPGUMTYAUMYJL-KNCXPNQGSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-4-30-20(29)16-15-19(28)25(12(2)11-26)17(22(15)10-9-21(16,3)31-22)18(27)24-14-7-5-13(23)6-8-14/h5-8,12,15-17,26H,4,9-11H2,1-3H3,(H,24,27)/t12-,15+,16+,17?,21-,22?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).