ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C21H19N3O6S2 — CID 55596051

About ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55596051) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
• PubChem CID: 55596051
• Molecular Formula: C21H19N3O6S2
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.07
• IUPAC Name: ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)sc2c1CCS(=O)(=O)C2
• InChI: InChI=1S/C21H19N3O6S2/c1-2-30-21(27)18-14-10-11-32(28,29)12-16(14)31-20(18)22-19(26)15-8-9-17(25)24(23-15)13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3,(H,22,26)
• InChIKey: VDLSSVUYDIVTEZ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 124.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?

The IUPAC name of ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55596051) is ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

What is the SMILES notation for ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?

The canonical SMILES for ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)sc2c1CCS(=O)(=O)C2.

What is the InChIKey of ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?

The InChIKey is VDLSSVUYDIVTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-2-30-21(27)18-14-10-11-32(28,29)12-16(14)31-20(18)22-19(26)15-8-9-17(25)24(23-15)13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3,(H,22,26).

What are the key properties of ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?

ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55596051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).