2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

About 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090375) has the molecular formula C27H28BrNO3S and a molecular weight of 526.50 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID	7090375
Molecular Formula	C27H28BrNO3S
Molecular Weight	526.50 g/mol
Exact Mass	525.10
IUPAC Name	2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILES	CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1
InChI	InChI=1S/C27H28BrNO3S/c1-3-33-13-12-32-27(31)24-17(2)29-22-15-20(18-8-5-4-6-9-18)16-23(30)26(22)25(24)19-10-7-11-21(28)14-19/h4-11,14,20,24-25H,3,12-13,15-16H2,1-2H3/t20-,24?,25-/m0/s1
InChIKey	HVWBPLUUNLCSSV-WXRCJJMSSA-N
XLogP	6.32
TPSA	55.73 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090375) is 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1.

What is the InChIKey of 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is HVWBPLUUNLCSSV-WXRCJJMSSA-N. The full InChI is InChI=1S/C27H28BrNO3S/c1-3-33-13-12-32-27(31)24-17(2)29-22-15-20(18-8-5-4-6-9-18)16-23(30)26(22)25(24)19-10-7-11-21(28)14-19/h4-11,14,20,24-25H,3,12-13,15-16H2,1-2H3/t20-,24?,25-/m0/s1.

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

2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 526.50 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).