4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide

C34H40N4O8S — CID 163090830

About 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide (PubChem CID 163090830) has the molecular formula C34H40N4O8S and a molecular weight of 664.78 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
• PubChem CID: 163090830
• Molecular Formula: C34H40N4O8S
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.26
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H40N4O8S/c1-21(39)36-27-14-8-22-19-30(44-2)33(45-3)34(46-4)32(22)25-13-15-28(29(40)20-26(25)27)35-16-5-7-31(41)37-23-9-11-24(12-10-23)38-17-6-18-47(38,42)43/h9-13,15,19-20,27H,5-8,14,16-18H2,1-4H3,(H,35,40)(H,36,39)(H,37,41)
• InChIKey: KWZQJTMVMXIUQM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide?

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide (CID 163090830) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide.

What is the SMILES notation for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide?

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide?

The InChIKey is KWZQJTMVMXIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O8S/c1-21(39)36-27-14-8-22-19-30(44-2)33(45-3)34(46-4)32(22)25-13-15-28(29(40)20-26(25)27)35-16-5-7-31(41)37-23-9-11-24(12-10-23)38-17-6-18-47(38,42)43/h9-13,15,19-20,27H,5-8,14,16-18H2,1-4H3,(H,35,40)(H,36,39)(H,37,41).

What are the key properties of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide?

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide has a molecular weight of 664.78 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide is sourced from PubChem (CID 163090830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).