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

C23H23NO4S — CID 6963226

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

ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6963226) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6963226
• Molecular Formula: C23H23NO4S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.13
• IUPAC Name: ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1
• InChI: InChI=1S/C23H23NO4S/c1-3-28-23(27)20-13(2)24-17-11-15(19-8-5-9-29-19)12-18(26)22(17)21(20)14-6-4-7-16(25)10-14/h4-10,15,20-21,25H,3,11-12H2,1-2H3/t15-,20?,21-/m0/s1
• InChIKey: GPSHFJCPUNUAHJ-FRIMRSDBSA-N
• XLogP: 4.59
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6963226) is ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1.

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

The InChIKey is GPSHFJCPUNUAHJ-FRIMRSDBSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-28-23(27)20-13(2)24-17-11-15(19-8-5-9-29-19)12-18(26)22(17)21(20)14-6-4-7-16(25)10-14/h4-10,15,20-21,25H,3,11-12H2,1-2H3/t15-,20?,21-/m0/s1.

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

ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6963226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).