N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C24H19Cl2N3O3S2 — CID 3820294

About N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 3820294) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• PubChem CID: 3820294
• Molecular Formula: C24H19Cl2N3O3S2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.02
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1Cl
• InChI: InChI=1S/C24H19Cl2N3O3S2/c1-32-18-10-7-14(11-17(18)26)27-20(30)12-33-24-28-22-21(16-3-2-4-19(16)34-22)23(31)29(24)15-8-5-13(25)6-9-15/h5-11H,2-4,12H2,1H3,(H,27,30)
• InChIKey: XNJHEUVHOHFLQY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 3820294) is N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The InChIKey is XNJHEUVHOHFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c1-32-18-10-7-14(11-17(18)26)27-20(30)12-33-24-28-22-21(16-3-2-4-19(16)34-22)23(31)29(24)15-8-5-13(25)6-9-15/h5-11H,2-4,12H2,1H3,(H,27,30).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 532.47 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 3820294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).