[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C30H23NO3S — CID 126179191

IUPAC[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1C
InChIInChI=1S/C30H23NO3S/c1-19-14-15-22(17-20(19)2)28(32)29(21-9-4-3-5-10-21)34-30(33)24-18-26(27-13-8-16-35-27)31-25-12-7-6-11-23(24)25/h3-18,29H,1-2H3/t29-/m1/s1
InChIKeyJJFGGYXPIFNUIP-GDLZYMKVSA-N
MW477.59 g/mol
LogP7.36
Rot. Bonds6

About [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 126179191) has the molecular formula C30H23NO3S and a molecular weight of 477.59 g/mol. Its IUPAC name is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID126179191
Molecular FormulaC30H23NO3S
Molecular Weight477.59 g/mol
Exact Mass477.14
IUPAC Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1C
InChIInChI=1S/C30H23NO3S/c1-19-14-15-22(17-20(19)2)28(32)29(21-9-4-3-5-10-21)34-30(33)24-18-26(27-13-8-16-35-27)31-25-12-7-6-11-23(24)25/h3-18,29H,1-2H3/t29-/m1/s1
InChIKeyJJFGGYXPIFNUIP-GDLZYMKVSA-N
XLogP7.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate with MolForge

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Related Compounds

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126187868
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3873731
2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 2385229
methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 1261711
ethyl 2-(diethylamino)-3-oxo-3-(2-thiophen-2-ylquinolin-4-yl)propanoate
CID 594222
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807519
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 887617

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 126179191) is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1C.
What is the InChIKey of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is JJFGGYXPIFNUIP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23NO3S/c1-19-14-15-22(17-20(19)2)28(32)29(21-9-4-3-5-10-21)34-30(33)24-18-26(27-13-8-16-35-27)31-25-12-7-6-11-23(24)25/h3-18,29H,1-2H3/t29-/m1/s1.
What are the key properties of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 126179191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).