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

C27H28N2O3S2 — CID 43848984

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

2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 43848984) has the molecular formula C27H28N2O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 43848984
• Molecular Formula: C27H28N2O3S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.15
• IUPAC Name: 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C4CCC(C4)C32)cc1
• InChI: InChI=1S/C27H28N2O3S2/c1-15-3-9-19(10-4-15)28-21(30)14-29-26-25(34-27(29)31)22(16-7-11-20(32-2)12-8-16)23-17-5-6-18(13-17)24(23)33-26/h3-4,7-12,17-18,22-24H,5-6,13-14H2,1-2H3,(H,28,30)/t17?,18?,22-,23?,24?/m0/s1
• InChIKey: QECXSDFNUOFMPN-GHBCPAQWSA-N
• XLogP: 5.52
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide (CID 43848984) is 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C4CCC(C4)C32)cc1.

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

The InChIKey is QECXSDFNUOFMPN-GHBCPAQWSA-N. The full InChI is InChI=1S/C27H28N2O3S2/c1-15-3-9-19(10-4-15)28-21(30)14-29-26-25(34-27(29)31)22(16-7-11-20(32-2)12-8-16)23-17-5-6-18(13-17)24(23)33-26/h3-4,7-12,17-18,22-24H,5-6,13-14H2,1-2H3,(H,28,30)/t17?,18?,22-,23?,24?/m0/s1.

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

2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 492.67 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43848984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).