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-naphthalen-1-ylacetamide

C29H24Cl2N2O2S2 — CID 16636730

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-naphthalen-1-ylacetamide

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-naphthalen-1-ylacetamide (PubChem CID 16636730) has the molecular formula C29H24Cl2N2O2S2 and a molecular weight of 567.56 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide
• PubChem CID: 16636730
• Molecular Formula: C29H24Cl2N2O2S2
• Molecular Weight: 567.56 g/mol
• Exact Mass: 566.07
• 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-naphthalen-1-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)Nc1cccc2ccccc12
• InChI: InChI=1S/C29H24Cl2N2O2S2/c30-20-9-4-8-19(25(20)31)24-23-16-11-12-17(13-16)26(23)36-28-27(24)37-29(35)33(28)14-22(34)32-21-10-3-6-15-5-1-2-7-18(15)21/h1-10,16-17,23-24,26H,11-14H2,(H,32,34)
• InChIKey: RKLDMYRDGRILRY-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', '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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide (CID 16636730) 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide is O=C(Cn1c2c(sc1=O)C(c1cccc(Cl)c1Cl)C1C3CCC(C3)C1S2)Nc1cccc2ccccc12.

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-naphthalen-1-ylacetamide?

The InChIKey is RKLDMYRDGRILRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O2S2/c30-20-9-4-8-19(25(20)31)24-23-16-11-12-17(13-16)26(23)36-28-27(24)37-29(35)33(28)14-22(34)32-21-10-3-6-15-5-1-2-7-18(15)21/h1-10,16-17,23-24,26H,11-14H2,(H,32,34).

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide has a molecular weight of 567.56 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 16636730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).