(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C23H27ClN2O5S — CID 23923613

About (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23923613) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23923613
• Molecular Formula: C23H27ClN2O5S
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.13
• IUPAC Name: (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O5S/c1-2-11-25(15-8-4-3-7-14(15)24)21(29)19-23-10-9-16(32-23)17(22(30)31)18(23)20(28)26(19)12-5-6-13-27/h2-4,7-8,16-19,27H,1,5-6,9-13H2,(H,30,31)/t16-,17+,18+,19?,23?/m1/s1
• InChIKey: LDOFGGVUQXYQSE-CPXBHOONSA-N
• XLogP: 2.81
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23923613) is (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)c1ccccc1Cl.

What is the InChIKey of (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is LDOFGGVUQXYQSE-CPXBHOONSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-2-11-25(15-8-4-3-7-14(15)24)21(29)19-23-10-9-16(32-23)17(22(30)31)18(23)20(28)26(19)12-5-6-13-27/h2-4,7-8,16-19,27H,1,5-6,9-13H2,(H,30,31)/t16-,17+,18+,19?,23?/m1/s1.

What are the key properties of (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 479.00 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23923613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).