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

C32H38N4O6S — CID 163088403

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 163088403) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 163088403
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NCc3ccccn3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C32H38N4O6S/c1-19(37)35-24-11-9-20-16-28(40-2)30(41-3)31(42-4)29(20)22-10-12-25(27(38)17-23(22)24)36-26(13-15-43-5)32(39)34-18-21-8-6-7-14-33-21/h6-8,10,12,14,16-17,24,26H,9,11,13,15,18H2,1-5H3,(H,34,39)(H,35,37)(H,36,38)
• InChIKey: QSHCWDRRXGKDHU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.11
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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide (CID 163088403) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide.

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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NCc3ccccn3)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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?

The InChIKey is QSHCWDRRXGKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-19(37)35-24-11-9-20-16-28(40-2)30(41-3)31(42-4)29(20)22-10-12-25(27(38)17-23(22)24)36-26(13-15-43-5)32(39)34-18-21-8-6-7-14-33-21/h6-8,10,12,14,16-17,24,26H,9,11,13,15,18H2,1-5H3,(H,34,39)(H,35,37)(H,36,38).

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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 606.75 g/mol, XLogP of 4.11, 12 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-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 163088403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).