(4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H25NO5S — CID 2948969

About (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2948969) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2948969
• Molecular Formula: C27H25NO5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.15
• IUPAC Name: (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4ccco4)C3)C2c2cccs2)cc1
• InChI: InChI=1S/C27H25NO5S/c1-16-24(27(30)33-15-17-7-9-19(31-2)10-8-17)26(23-6-4-12-34-23)25-20(28-16)13-18(14-21(25)29)22-5-3-11-32-22/h3-12,18,26,28H,13-15H2,1-2H3
• InChIKey: BKLBOQKPGQUKTD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2948969) is (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4ccco4)C3)C2c2cccs2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is BKLBOQKPGQUKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-16-24(27(30)33-15-17-7-9-19(31-2)10-8-17)26(23-6-4-12-34-23)25-20(28-16)13-18(14-21(25)29)22-5-3-11-32-22/h3-12,18,26,28H,13-15H2,1-2H3.

What are the key properties of (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

(4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).