N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide

C29H26IN3O5S — CID 126273701

About N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide (PubChem CID 126273701) has the molecular formula C29H26IN3O5S and a molecular weight of 655.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
• PubChem CID: 126273701
• Molecular Formula: C29H26IN3O5S
• Molecular Weight: 655.51 g/mol
• Exact Mass: 655.06
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C29H26IN3O5S/c1-4-37-24-15-19(13-21-27(35)32-29(39)33(28(21)36)20-10-6-5-7-11-20)14-22(30)26(24)38-16-25(34)31-23-12-8-9-17(2)18(23)3/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,39)/b21-13-
• InChIKey: NIFQBGKOKVVKJO-BKUYFWCQSA-N
• XLogP: 5.16
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide (CID 126273701) is N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide?

The InChIKey is NIFQBGKOKVVKJO-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H26IN3O5S/c1-4-37-24-15-19(13-21-27(35)32-29(39)33(28(21)36)20-10-6-5-7-11-20)14-22(30)26(24)38-16-25(34)31-23-12-8-9-17(2)18(23)3/h5-15H,4,16H2,1-3H3,(H,31,34)(H,32,35,39)/b21-13-.

What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide?

N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide has a molecular weight of 655.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide is sourced from PubChem (CID 126273701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).