[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H31NO5S — CID 5445864

IUPAC[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H31NO5S/c1-6-15(2)33-27(30)24-16(3)28-19-12-18(17-9-10-21(31-4)22(14-17)32-5)13-20(29)25(19)26(24)23-8-7-11-34-23/h7-11,14-15,18,26,28H,6,12-13H2,1-5H3/t15-,18-,26+/m0/s1
InChIKeyCTBCVCBQDBCCCY-XOETXKDRSA-N
MW481.61 g/mol
LogP5.47
Rot. Bonds7

About [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5445864) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID5445864
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H31NO5S/c1-6-15(2)33-27(30)24-16(3)28-19-12-18(17-9-10-21(31-4)22(14-17)32-5)13-20(29)25(19)26(24)23-8-7-11-34-23/h7-11,14-15,18,26,28H,6,12-13H2,1-5H3/t15-,18-,26+/m0/s1
InChIKeyCTBCVCBQDBCCCY-XOETXKDRSA-N
XLogP5.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994846
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135333
[(2R)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51375617
[(2R)-butan-2-yl] (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667203
[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51375618
[(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1207024
[(2S)-butan-2-yl] (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707045
[(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667213
[(2S)-butan-2-yl] (4R,7R)-4-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51667170
2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51468618
cyclopentyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1107453
butan-2-yl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135286

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5445864) is [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1.
What is the InChIKey of [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CTBCVCBQDBCCCY-XOETXKDRSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-6-15(2)33-27(30)24-16(3)28-19-12-18(17-9-10-21(31-4)22(14-17)32-5)13-20(29)25(19)26(24)23-8-7-11-34-23/h7-11,14-15,18,26,28H,6,12-13H2,1-5H3/t15-,18-,26+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5445864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).