methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

C20H22N2O5S — CID 56567505

About methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 56567505) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
• PubChem CID: 56567505
• Molecular Formula: C20H22N2O5S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.12
• IUPAC Name: methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
• SMILES: COC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)c1cccs1
• InChI: InChI=1S/C20H22N2O5S/c1-20(2)9-14-11(15(23)10-20)7-12(19(26)22-14)18(25)21-13(8-17(24)27-3)16-5-4-6-28-16/h4-7,13H,8-10H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: YIJKMNRBFLNZAK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?

The IUPAC name of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 56567505) is methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.

What is the SMILES notation for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?

The canonical SMILES for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)c1cccs1.

What is the InChIKey of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?

The InChIKey is YIJKMNRBFLNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(2)9-14-11(15(23)10-20)7-12(19(26)22-14)18(25)21-13(8-17(24)27-3)16-5-4-6-28-16/h4-7,13H,8-10H2,1-3H3,(H,21,25)(H,22,26).

What are the key properties of methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?

methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 402.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 56567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).