4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C26H20ClN3O2S2 — CID 50743420

About 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50743420) has the molecular formula C26H20ClN3O2S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 50743420
• Molecular Formula: C26H20ClN3O2S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.07
• IUPAC Name: 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: CCc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1
• InChI: InChI=1S/C26H20ClN3O2S2/c1-2-16-5-7-17(8-6-16)14-30-25(32)23-22(20-4-3-13-28-24(20)34-23)29-26(30)33-15-21(31)18-9-11-19(27)12-10-18/h3-13H,2,14-15H2,1H3
• InChIKey: ASTNXIYSFRKUMN-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 64.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50743420) is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1.

What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The InChIKey is ASTNXIYSFRKUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S2/c1-2-16-5-7-17(8-6-16)14-30-25(32)23-22(20-4-3-13-28-24(20)34-23)29-26(30)33-15-21(31)18-9-11-19(27)12-10-18/h3-13H,2,14-15H2,1H3.

What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 506.05 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).