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

C22H21NO4S — CID 6973742

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

methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6973742) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (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: methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6973742
• Molecular Formula: C22H21NO4S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.12
• IUPAC Name: methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1
• InChI: InChI=1S/C22H21NO4S/c1-12-19(22(26)27-2)20(13-5-3-6-15(24)9-13)21-16(23-12)10-14(11-17(21)25)18-7-4-8-28-18/h3-9,14,19-20,24H,10-11H2,1-2H3/t14-,19?,20-/m0/s1
• InChIKey: HGEVERSRMRPSMD-JUJMCKSGSA-N
• XLogP: 4.20
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6973742) is methyl (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 methyl (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 methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1.

What is the InChIKey of methyl (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 HGEVERSRMRPSMD-JUJMCKSGSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-12-19(22(26)27-2)20(13-5-3-6-15(24)9-13)21-16(23-12)10-14(11-17(21)25)18-7-4-8-28-18/h3-9,14,19-20,24H,10-11H2,1-2H3/t14-,19?,20-/m0/s1.

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

methyl (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 395.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 6973742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).