ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate

C25H31NO3S2 — CID 16636712

About ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate

ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate (PubChem CID 16636712) has the molecular formula C25H31NO3S2 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
• PubChem CID: 16636712
• Molecular Formula: C25H31NO3S2
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.17
• IUPAC Name: ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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(c1ccc(C(C)(C)C)cc1)C1C3CCC(C3)C1S2
• InChI: InChI=1S/C25H31NO3S2/c1-5-29-18(27)13-26-23-22(31-24(26)28)19(14-8-10-17(11-9-14)25(2,3)4)20-15-6-7-16(12-15)21(20)30-23/h8-11,15-16,19-21H,5-7,12-13H2,1-4H3
• InChIKey: SZXTZSUXXKPKND-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 48.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate (CID 16636712) is ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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-[(9S)-9-(4-tert-butylphenyl)-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(c1ccc(C(C)(C)C)cc1)C1C3CCC(C3)C1S2.

What is the InChIKey of ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate?

The InChIKey is SZXTZSUXXKPKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S2/c1-5-29-18(27)13-26-23-22(31-24(26)28)19(14-8-10-17(11-9-14)25(2,3)4)20-15-6-7-16(12-15)21(20)30-23/h8-11,15-16,19-21H,5-7,12-13H2,1-4H3.

What are the key properties of ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate?

ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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 457.66 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(9S)-9-(4-tert-butylphenyl)-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 16636712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).