2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29BrClNO5S — CID 2864846

About 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864846) has the molecular formula C28H29BrClNO5S and a molecular weight of 606.97 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864846
• Molecular Formula: C28H29BrClNO5S
• Molecular Weight: 606.97 g/mol
• Exact Mass: 605.06
• IUPAC Name: 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C28H29BrClNO5S/c1-4-37-10-9-36-28(34)24-15(2)31-21-12-17(16-5-7-19(30)8-6-16)13-22(32)26(21)25(24)18-11-20(29)27(33)23(14-18)35-3/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3
• InChIKey: KUGJLGNERNTKLS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864846) is 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KUGJLGNERNTKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClNO5S/c1-4-37-10-9-36-28(34)24-15(2)31-21-12-17(16-5-7-19(30)8-6-16)13-22(32)26(21)25(24)18-11-20(29)27(33)23(14-18)35-3/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3.

What are the key properties of 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 606.97 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).