ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C18H20BrNO3S — CID 6963956

IUPACethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1
InChIInChI=1S/C18H20BrNO3S/c1-4-23-18(22)15-9(2)20-12-6-5-7-13(21)16(12)17(15)14-8-11(19)10(3)24-14/h8,15,17H,4-7H2,1-3H3/t15?,17-/m1/s1
InChIKeyZEBNEYRPLYAPBC-OMOCHNIRSA-N
MW410.33 g/mol
LogP4.56
Rot. Bonds3

About ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6963956) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6963956
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Nameethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1
InChIInChI=1S/C18H20BrNO3S/c1-4-23-18(22)15-9(2)20-12-6-5-7-13(21)16(12)17(15)14-8-11(19)10(3)24-14/h8,15,17H,4-7H2,1-3H3/t15?,17-/m1/s1
InChIKeyZEBNEYRPLYAPBC-OMOCHNIRSA-N
XLogP4.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839
butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089803
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
ethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961501
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089673
butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6963956) is ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1.
What is the InChIKey of ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZEBNEYRPLYAPBC-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-4-23-18(22)15-9(2)20-12-6-5-7-13(21)16(12)17(15)14-8-11(19)10(3)24-14/h8,15,17H,4-7H2,1-3H3/t15?,17-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 410.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6963956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).