propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H33N3O6S — CID 146340876

About propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340876) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 146340876
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: C=C(OC)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O)N1CCCS1(=O)=O
• InChI: InChI=1S/C25H33N3O6S/c1-16(2)34-25(30)26-15-18(4)28(20(6)29)22-10-9-21(14-24(22)26)17(3)13-23(19(5)33-7)27-11-8-12-35(27,31)32/h9-10,13-14,16,18H,3,5,8,11-12,15H2,1-2,4,6-7H3/b23-13+
• InChIKey: CJHJBXWZNVGHGD-YDZHTSKRSA-N
• XLogP: 3.89
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 146340876) is propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is C=C(OC)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O)N1CCCS1(=O)=O.

What is the InChIKey of propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is CJHJBXWZNVGHGD-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-16(2)34-25(30)26-15-18(4)28(20(6)29)22-10-9-21(14-24(22)26)17(3)13-23(19(5)33-7)27-11-8-12-35(27,31)32/h9-10,13-14,16,18H,3,5,8,11-12,15H2,1-2,4,6-7H3/b23-13+.

What are the key properties of propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).