8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C22H17Cl2N5OS — CID 39045350

About 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39045350) has the molecular formula C22H17Cl2N5OS and a molecular weight of 470.39 g/mol. Its IUPAC name is 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

• Compound Name: 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
• PubChem CID: 39045350
• Molecular Formula: C22H17Cl2N5OS
• Molecular Weight: 470.39 g/mol
• Exact Mass: 469.05
• IUPAC Name: 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
• SMILES: CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H17Cl2N5OS/c1-3-16-12(2)31-21-18(16)20-26-19(13-6-8-25-9-7-13)27-29(20)22(30)28(21)11-14-4-5-15(23)10-17(14)24/h4-10H,3,11H2,1-2H3
• InChIKey: HMPNCSVARWUXPM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The IUPAC name of 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39045350) is 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

What is the SMILES notation for 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The canonical SMILES for 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is CCc1c(C)sc2c1c1nc(-c3ccncc3)nn1c(=O)n2Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

The InChIKey is HMPNCSVARWUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5OS/c1-3-16-12(2)31-21-18(16)20-26-19(13-6-8-25-9-7-13)27-29(20)22(30)28(21)11-14-4-5-15(23)10-17(14)24/h4-10H,3,11H2,1-2H3.

What are the key properties of 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?

8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 470.39 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39045350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).