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

C32H38N4O6S — CID 110210502

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 110210502) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 110210502
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.25
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc4c(s3)CCCC4)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C32H38N4O6S/c1-18(37)34-22-13-11-19-16-26(40-2)30(41-3)31(42-4)29(19)20-12-14-23(25(38)17-21(20)22)33-15-7-10-28(39)36-32-35-24-8-5-6-9-27(24)43-32/h12,14,16-17,22H,5-11,13,15H2,1-4H3,(H,33,38)(H,34,37)(H,35,36,39)
• InChIKey: VOGYIBYGDYQKLO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.03
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (CID 110210502) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc4c(s3)CCCC4)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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is VOGYIBYGDYQKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-18(37)34-22-13-11-19-16-26(40-2)30(41-3)31(42-4)29(19)20-12-14-23(25(38)17-21(20)22)33-15-7-10-28(39)36-32-35-24-8-5-6-9-27(24)43-32/h12,14,16-17,22H,5-11,13,15H2,1-4H3,(H,33,38)(H,34,37)(H,35,36,39).

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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 606.75 g/mol, XLogP of 5.03, 10 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 110210502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).