3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H34BrNO7S — CID 99736644

About 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 99736644) has the molecular formula C27H34BrNO7S and a molecular weight of 596.54 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 99736644
• Molecular Formula: C27H34BrNO7S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.12
• IUPAC Name: 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1OC
• InChI: InChI=1S/C27H34BrNO7S/c1-7-35-19-13-16(12-17(28)25(19)33-5)22-21(27(32)36-9-10-37-8-2)15(4)29-18-11-14(3)20(26(31)34-6)24(30)23(18)22/h12-14,20,22,29H,7-11H2,1-6H3/t14-,20+,22-/m0/s1
• InChIKey: BTFJKAMLACKNDK-OTPBECDQSA-N
• XLogP: 4.77
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 99736644) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1OC.

What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is BTFJKAMLACKNDK-OTPBECDQSA-N. The full InChI is InChI=1S/C27H34BrNO7S/c1-7-35-19-13-16(12-17(28)25(19)33-5)22-21(27(32)36-9-10-37-8-2)15(4)29-18-11-14(3)20(26(31)34-6)24(30)23(18)22/h12-14,20,22,29H,7-11H2,1-6H3/t14-,20+,22-/m0/s1.

What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 596.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 99736644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).