4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

C26H26ClN5O4S — CID 91339131

About 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (PubChem CID 91339131) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• PubChem CID: 91339131
• Molecular Formula: C26H26ClN5O4S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.14
• IUPAC Name: 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• SMILES: COc1ccc(CCNC(=S)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)cc1OC
• InChI: InChI=1S/C26H26ClN5O4S/c1-14-18(6-5-16(12-28)22(14)27)32-24(33)23-19-11-17(31(23)26(32)34)13-30(19)25(37)29-9-8-15-4-7-20(35-2)21(10-15)36-3/h4-7,10,17,19,33H,8-9,11,13H2,1-3H3,(H,29,37)
• InChIKey: KKBFOZGRLUZYMO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 104.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (CID 91339131) is 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

What is the SMILES notation for 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The canonical SMILES for 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is COc1ccc(CCNC(=S)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)cc1OC.

What is the InChIKey of 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The InChIKey is KKBFOZGRLUZYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-14-18(6-5-16(12-28)22(14)27)32-24(33)23-19-11-17(31(23)26(32)34)13-30(19)25(37)29-9-8-15-4-7-20(35-2)21(10-15)36-3/h4-7,10,17,19,33H,8-9,11,13H2,1-3H3,(H,29,37).

What are the key properties of 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide has a molecular weight of 540.05 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is sourced from PubChem (CID 91339131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).