ethyl 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]acetate

C23H28N2O3S2 — CID 43849175

About ethyl 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]acetate

ethyl 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]acetate (PubChem CID 43849175) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is ethyl 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]acetate.

Molecular Properties

• Compound Name: ethyl 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]acetate
• PubChem CID: 43849175
• Molecular Formula: C23H28N2O3S2
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.15
• IUPAC Name: ethyl 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]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(N(C)C)cc1)C1C3CCC(C3)C1S2
• InChI: InChI=1S/C23H28N2O3S2/c1-4-28-17(26)12-25-22-21(30-23(25)27)18(13-7-9-16(10-8-13)24(2)3)19-14-5-6-15(11-14)20(19)29-22/h7-10,14-15,18-20H,4-6,11-12H2,1-3H3/t14?,15?,18-,19?,20?/m0/s1
• InChIKey: MPDMZIJVLPVSCV-GWUCBVIASA-N
• XLogP: 4.19
• TPSA: 51.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 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]acetate?

The IUPAC name of ethyl 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]acetate (CID 43849175) is ethyl 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]acetate.

What is the SMILES notation for ethyl 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]acetate?

The canonical SMILES for ethyl 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]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(N(C)C)cc1)C1C3CCC(C3)C1S2.

What is the InChIKey of ethyl 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]acetate?

The InChIKey is MPDMZIJVLPVSCV-GWUCBVIASA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-4-28-17(26)12-25-22-21(30-23(25)27)18(13-7-9-16(10-8-13)24(2)3)19-14-5-6-15(11-14)20(19)29-22/h7-10,14-15,18-20H,4-6,11-12H2,1-3H3/t14?,15?,18-,19?,20?/m0/s1.

What are the key properties of ethyl 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]acetate?

ethyl 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]acetate has a molecular weight of 444.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]acetate is sourced from PubChem (CID 43849175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).