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

C22H26BrNO4S — CID 2872889

IUPAC2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OC
InChIInChI=1S/C22H26BrNO4S/c1-4-29-11-10-28-22(26)19-13(2)24-16-6-5-7-17(25)21(16)20(19)15-12-14(23)8-9-18(15)27-3/h8-9,12,20,24H,4-7,10-11H2,1-3H3
InChIKeyAWTISMPWJCKFAF-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.72
Rot. Bonds7

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

2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2872889) has the molecular formula C22H26BrNO4S and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2872889
Molecular FormulaC22H26BrNO4S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Name2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OC
InChIInChI=1S/C22H26BrNO4S/c1-4-29-11-10-28-22(26)19-13(2)24-16-6-5-7-17(25)21(16)20(19)15-12-14(23)8-9-18(15)27-3/h8-9,12,20,24H,4-7,10-11H2,1-3H3
InChIKeyAWTISMPWJCKFAF-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2898289
[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1286329
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
2-ethylsulfanylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863287
ethyl 4-[5-bromo-2-(2-methylpropoxy)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2958321
2-ethylsulfanylethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864435
2-ethylsulfanylethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178169
2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864610
2-ethylsulfanylethyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 560768
butyl 2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105804
2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3590463
ethyl 4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138003

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2872889) is 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OC.
What is the InChIKey of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AWTISMPWJCKFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4S/c1-4-29-11-10-28-22(26)19-13(2)24-16-6-5-7-17(25)21(16)20(19)15-12-14(23)8-9-18(15)27-3/h8-9,12,20,24H,4-7,10-11H2,1-3H3.
What are the key properties of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 480.42 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2872889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).