(9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C24H26Cl2N2O2S2 — CID 16636618

About (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 16636618) has the molecular formula C24H26Cl2N2O2S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 16636618
• Molecular Formula: C24H26Cl2N2O2S2
• Molecular Weight: 509.52 g/mol
• Exact Mass: 508.08
• IUPAC Name: (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)N1CCCCC1
• InChI: InChI=1S/C24H26Cl2N2O2S2/c25-16-6-4-5-15(20(16)26)19-18-13-7-8-14(11-13)21(18)31-23-22(19)32-24(30)28(23)12-17(29)27-9-2-1-3-10-27/h4-6,13-14,18-19,21H,1-3,7-12H2
• InChIKey: FQYPMCQZTGINRK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 42.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 16636618) is (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)N1CCCCC1.

What is the InChIKey of (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is FQYPMCQZTGINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2S2/c25-16-6-4-5-15(20(16)26)19-18-13-7-8-14(11-13)21(18)31-23-22(19)32-24(30)28(23)12-17(29)27-9-2-1-3-10-27/h4-6,13-14,18-19,21H,1-3,7-12H2.

What are the key properties of (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 509.52 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 16636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).