methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate

C26H26ClN5O3S — CID 10152628

About methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate

methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate (PubChem CID 10152628) has the molecular formula C26H26ClN5O3S and a molecular weight of 524.05 g/mol. Its IUPAC name is methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate
• PubChem CID: 10152628
• Molecular Formula: C26H26ClN5O3S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C26H26ClN5O3S/c1-32(15-22(33)35-2)25(34)18-13-21(27)24(28-14-18)30-31-26(36)29-23-19-9-5-3-7-16(19)11-12-17-8-4-6-10-20(17)23/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,28,30)(H2,29,31,36)
• InChIKey: QMJSYSVARUNNKE-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate (CID 10152628) is methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.

What is the InChIKey of methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate?

The InChIKey is QMJSYSVARUNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S/c1-32(15-22(33)35-2)25(34)18-13-21(27)24(28-14-18)30-31-26(36)29-23-19-9-5-3-7-16(19)11-12-17-8-4-6-10-20(17)23/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,28,30)(H2,29,31,36).

What are the key properties of methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate?

methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate has a molecular weight of 524.05 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-chloro-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetate is sourced from PubChem (CID 10152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).