2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

C25H22Cl2N2O3S2 — CID 16636674

About 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16636674) has the molecular formula C25H22Cl2N2O3S2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16636674
• Molecular Formula: C25H22Cl2N2O3S2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.04
• IUPAC Name: 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)Nc1ccc(O)cc1
• InChI: InChI=1S/C25H22Cl2N2O3S2/c26-17-3-1-2-16(21(17)27)20-19-12-4-5-13(10-12)22(19)33-24-23(20)34-25(32)29(24)11-18(31)28-14-6-8-15(30)9-7-14/h1-3,6-9,12-13,19-20,22,30H,4-5,10-11H2,(H,28,31)
• InChIKey: ZNHCOLDXIWLOLX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (CID 16636674) is 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)Nc1ccc(O)cc1.

What is the InChIKey of 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is ZNHCOLDXIWLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S2/c26-17-3-1-2-16(21(17)27)20-19-12-4-5-13(10-12)22(19)33-24-23(20)34-25(32)29(24)11-18(31)28-14-6-8-15(30)9-7-14/h1-3,6-9,12-13,19-20,22,30H,4-5,10-11H2,(H,28,31).

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

2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 533.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16636674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).