ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

C30H33N3O4S2 — CID 43849040

About ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 43849040) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• PubChem CID: 43849040
• Molecular Formula: C30H33N3O4S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.19
• IUPAC Name: ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(N(C)C)cc2)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C30H33N3O4S2/c1-4-37-29(35)18-7-11-21(12-8-18)31-23(34)16-33-28-27(39-30(33)36)24(17-9-13-22(14-10-17)32(2)3)25-19-5-6-20(15-19)26(25)38-28/h7-14,19-20,24-26H,4-6,15-16H2,1-3H3,(H,31,34)/t19?,20?,24-,25?,26?/m0/s1
• InChIKey: LFEUMGOVPGXACI-XIHAIFIBSA-N
• XLogP: 5.44
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 43849040) is ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(N(C)C)cc2)C2C4CCC(C4)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The InChIKey is LFEUMGOVPGXACI-XIHAIFIBSA-N. The full InChI is InChI=1S/C30H33N3O4S2/c1-4-37-29(35)18-7-11-21(12-8-18)31-23(34)16-33-28-27(39-30(33)36)24(17-9-13-22(14-10-17)32(2)3)25-19-5-6-20(15-19)26(25)38-28/h7-14,19-20,24-26H,4-6,15-16H2,1-3H3,(H,31,34)/t19?,20?,24-,25?,26?/m0/s1.

What are the key properties of ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 563.75 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43849040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).