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

C34H37N5O6S — CID 75531730

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 75531730) has the molecular formula C34H37N5O6S and a molecular weight of 643.77 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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 75531730
• Molecular Formula: C34H37N5O6S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3nc(-c4ccccn4)cs3)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H37N5O6S/c1-18(2)30(33(42)39-34-38-26(17-46-34)24-9-7-8-14-35-24)37-25-13-11-21-22(16-27(25)41)23(36-19(3)40)12-10-20-15-28(43-4)31(44-5)32(45-6)29(20)21/h7-9,11,13-18,23,30H,10,12H2,1-6H3,(H,36,40)(H,37,41)(H,38,39,42)
• InChIKey: NPUXGCUKMGDUFO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (CID 75531730) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3nc(-c4ccccn4)cs3)C(C)C)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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?

The InChIKey is NPUXGCUKMGDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6S/c1-18(2)30(33(42)39-34-38-26(17-46-34)24-9-7-8-14-35-24)37-25-13-11-21-22(16-27(25)41)23(36-19(3)40)12-10-20-15-28(43-4)31(44-5)32(45-6)29(20)21/h7-9,11,13-18,23,30H,10,12H2,1-6H3,(H,36,40)(H,37,41)(H,38,39,42).

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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 643.77 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 75531730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).