N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

C25H23ClN2O2S2 — CID 19249923

About N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 19249923) has the molecular formula C25H23ClN2O2S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 19249923
• Molecular Formula: C25H23ClN2O2S2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.09
• IUPAC Name: N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23ClN2O2S2/c26-17-8-10-18(11-9-17)27-19(29)13-28-24-23(32-25(28)30)20(14-4-2-1-3-5-14)21-15-6-7-16(12-15)22(21)31-24/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,27,29)/t15-,16-,20-,21-,22+/m0/s1
• InChIKey: RMYSGUFSULIQBK-UCEGJLSESA-N
• XLogP: 5.85
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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 N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 19249923) is N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The InChIKey is RMYSGUFSULIQBK-UCEGJLSESA-N. The full InChI is InChI=1S/C25H23ClN2O2S2/c26-17-8-10-18(11-9-17)27-19(29)13-28-24-23(32-25(28)30)20(14-4-2-1-3-5-14)21-15-6-7-16(12-15)22(21)31-24/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,27,29)/t15-,16-,20-,21-,22+/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 483.06 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 19249923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).