N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

C21H21Cl2N3O2S2 — CID 43000045

About N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 43000045) has the molecular formula C21H21Cl2N3O2S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
• PubChem CID: 43000045
• Molecular Formula: C21H21Cl2N3O2S2
• Molecular Weight: 482.46 g/mol
• Exact Mass: 481.05
• IUPAC Name: N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
• SMILES: CC(NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H21Cl2N3O2S2/c1-11(13-6-5-12(22)9-15(13)23)24-18(27)7-8-29-10-17-25-20(28)19-14-3-2-4-16(14)30-21(19)26-17/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: LAMKHWNNUBCVMB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 43000045) is N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is CC(NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The InChIKey is LAMKHWNNUBCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S2/c1-11(13-6-5-12(22)9-15(13)23)24-18(27)7-8-29-10-17-25-20(28)19-14-3-2-4-16(14)30-21(19)26-17/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,24,27)(H,25,26,28).

What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 482.46 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 43000045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).