2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide

C29H33N3O2S2 — CID 43848966

About 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide

2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide (PubChem CID 43848966) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
• PubChem CID: 43848966
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
• SMILES: CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C4CCC(C4)C32)cc1
• InChI: InChI=1S/C29H33N3O2S2/c1-3-31(4-2)22-14-12-18(13-15-22)24-25-19-10-11-20(16-19)26(25)35-28-27(24)36-29(34)32(28)17-23(33)30-21-8-6-5-7-9-21/h5-9,12-15,19-20,24-26H,3-4,10-11,16-17H2,1-2H3,(H,30,33)/t19?,20?,24-,25?,26?/m0/s1
• InChIKey: HBZMLICDBUVMQG-XIHAIFIBSA-N
• XLogP: 6.05
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide (CID 43848966) is 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C4CCC(C4)C32)cc1.

What is the InChIKey of 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide?

The InChIKey is HBZMLICDBUVMQG-XIHAIFIBSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-3-31(4-2)22-14-12-18(13-15-22)24-25-19-10-11-20(16-19)26(25)35-28-27(24)36-29(34)32(28)17-23(33)30-21-8-6-5-7-9-21/h5-9,12-15,19-20,24-26H,3-4,10-11,16-17H2,1-2H3,(H,30,33)/t19?,20?,24-,25?,26?/m0/s1.

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

2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide has a molecular weight of 519.74 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide is sourced from PubChem (CID 43848966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).