[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C29H21NO4S — CID 126187868

IUPAC[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C29H21NO4S/c1-33-21-15-13-19(14-16-21)27(31)28(20-8-3-2-4-9-20)34-29(32)23-18-25(26-12-7-17-35-26)30-24-11-6-5-10-22(23)24/h2-18,28H,1H3/t28-/m0/s1
InChIKeyDDHOECVAHHIUOH-NDEPHWFRSA-N
MW479.56 g/mol
LogP6.75
Rot. Bonds7

About [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 126187868) has the molecular formula C29H21NO4S and a molecular weight of 479.56 g/mol. Its IUPAC name is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID126187868
Molecular FormulaC29H21NO4S
Molecular Weight479.56 g/mol
Exact Mass479.12
IUPAC Name[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C29H21NO4S/c1-33-21-15-13-19(14-16-21)27(31)28(20-8-3-2-4-9-20)34-29(32)23-18-25(26-12-7-17-35-26)30-24-11-6-5-10-22(23)24/h2-18,28H,1H3/t28-/m0/s1
InChIKeyDDHOECVAHHIUOH-NDEPHWFRSA-N
XLogP6.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126179191
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
methyl 6-methoxy-2-thiophen-2-ylquinoline-4-carboxylate
CID 164676976
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 126183479
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 55390008
[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 998090
N'-[2-(4-methoxyphenyl)acetyl]-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 31835498
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 146025289
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2407466

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 126187868) is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is COc1ccc(C(=O)[C@@H](OC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is DDHOECVAHHIUOH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H21NO4S/c1-33-21-15-13-19(14-16-21)27(31)28(20-8-3-2-4-9-20)34-29(32)23-18-25(26-12-7-17-35-26)30-24-11-6-5-10-22(23)24/h2-18,28H,1H3/t28-/m0/s1.
What are the key properties of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 126187868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).