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

C31H38N4O6S — CID 110210296

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide (PubChem CID 110210296) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
• PubChem CID: 110210296
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)Nc3ncc(C)s3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C31H38N4O6S/c1-16(2)12-24(30(38)35-31-32-15-17(3)42-31)34-23-11-9-20-21(14-25(23)37)22(33-18(4)36)10-8-19-13-26(39-5)28(40-6)29(41-7)27(19)20/h9,11,13-16,22,24H,8,10,12H2,1-7H3,(H,33,36)(H,34,37)(H,32,35,38)
• InChIKey: XMAFGGBRFXTKHE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide (CID 110210296) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide.

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

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)Nc3ncc(C)s3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is XMAFGGBRFXTKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-16(2)12-24(30(38)35-31-32-15-17(3)42-31)34-23-11-9-20-21(14-25(23)37)22(33-18(4)36)10-8-19-13-26(39-5)28(40-6)29(41-7)27(19)20/h9,11,13-16,22,24H,8,10,12H2,1-7H3,(H,33,36)(H,34,37)(H,32,35,38).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 594.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 110210296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).