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

C28H25NO4S — CID 1043628

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

methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1043628) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1043628
• Molecular Formula: C28H25NO4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.15
• IUPAC Name: methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H25NO4S/c1-17-25(28(31)32-2)26(18-8-6-11-21(14-18)33-20-9-4-3-5-10-20)27-22(29-17)15-19(16-23(27)30)24-12-7-13-34-24/h3-14,19,26,29H,15-16H2,1-2H3/t19-,26+/m1/s1
• InChIKey: DMLKDQFVGGTHFZ-BCHFMIIMSA-N
• XLogP: 6.07
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1043628) is methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is DMLKDQFVGGTHFZ-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-17-25(28(31)32-2)26(18-8-6-11-21(14-18)33-20-9-4-3-5-10-20)27-22(29-17)15-19(16-23(27)30)24-12-7-13-34-24/h3-14,19,26,29H,15-16H2,1-2H3/t19-,26+/m1/s1.

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

methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1043628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).