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

C24H24N2O3S2 — CID 43849144

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

2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 43849144) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 43849144
• Molecular Formula: C24H24N2O3S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.12
• IUPAC Name: 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccco2)C2C4CCC(C4)C2S3)c1
• InChI: InChI=1S/C24H24N2O3S2/c1-13-4-2-5-16(10-13)25-18(27)12-26-23-22(31-24(26)28)20(17-6-3-9-29-17)19-14-7-8-15(11-14)21(19)30-23/h2-6,9-10,14-15,19-21H,7-8,11-12H2,1H3,(H,25,27)/t14?,15?,19?,20-,21?/m0/s1
• InChIKey: XQUXDXOWCOKQEO-AWNXSBKRSA-N
• XLogP: 5.10
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.10
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-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (CID 43849144) is 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccco2)C2C4CCC(C4)C2S3)c1.

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

The InChIKey is XQUXDXOWCOKQEO-AWNXSBKRSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-13-4-2-5-16(10-13)25-18(27)12-26-23-22(31-24(26)28)20(17-6-3-9-29-17)19-14-7-8-15(11-14)21(19)30-23/h2-6,9-10,14-15,19-21H,7-8,11-12H2,1H3,(H,25,27)/t14?,15?,19?,20-,21?/m0/s1.

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

2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 452.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-(furan-2-yl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43849144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).