ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate

C30H34N2O5S — CID 68557378

IUPACethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2sc(-c3ccc(C4=NN(C)C(=O)CC4)cc3)cc2C)cc1)OCC
InChIInChI=1S/C30H34N2O5S/c1-5-35-26(30(34)36-6-2)18-21-7-13-24(14-8-21)37-19-28-20(3)17-27(38-28)23-11-9-22(10-12-23)25-15-16-29(33)32(4)31-25/h7-14,17,26H,5-6,15-16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyPBWBMTIIVILBFM-SANMLTNESA-N
MW534.68 g/mol
LogP5.77
Rot. Bonds11

About ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate (PubChem CID 68557378) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
PubChem CID68557378
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2sc(-c3ccc(C4=NN(C)C(=O)CC4)cc3)cc2C)cc1)OCC
InChIInChI=1S/C30H34N2O5S/c1-5-35-26(30(34)36-6-2)18-21-7-13-24(14-8-21)37-19-28-20(3)17-27(38-28)23-11-9-22(10-12-23)25-15-16-29(33)32(4)31-25/h7-14,17,26H,5-6,15-16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyPBWBMTIIVILBFM-SANMLTNESA-N
XLogP5.77
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008625
(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 25008282
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008803
2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 142693705
ethyl 3-[4-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoate
CID 142687279
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
(2-bromo-4-methyl-1,3-thiazol-5-yl)methanol;ethyl (2R)-3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-ethoxypropanoate;ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 157068246

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate (CID 68557378) is ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCc2sc(-c3ccc(C4=NN(C)C(=O)CC4)cc3)cc2C)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate?
The InChIKey is PBWBMTIIVILBFM-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-5-35-26(30(34)36-6-2)18-21-7-13-24(14-8-21)37-19-28-20(3)17-27(38-28)23-11-9-22(10-12-23)25-15-16-29(33)32(4)31-25/h7-14,17,26H,5-6,15-16,18-19H2,1-4H3/t26-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate has a molecular weight of 534.68 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 68557378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).