[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate

C21H17Cl2NO5S — CID 118135484

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(C=O)cs2)cc1OC
InChIInChI=1S/C21H17Cl2NO5S/c1-27-17-4-3-13(6-19(17)28-2)18(7-14-15(22)8-24-9-16(14)23)29-21(26)20-5-12(10-25)11-30-20/h3-6,8-11,18H,7H2,1-2H3/t18-/m0/s1
InChIKeyCWVRGCPQOMVNCY-SFHVURJKSA-N
MW466.34 g/mol
LogP5.42
Rot. Bonds8

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate (PubChem CID 118135484) has the molecular formula C21H17Cl2NO5S and a molecular weight of 466.34 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
PubChem CID118135484
Molecular FormulaC21H17Cl2NO5S
Molecular Weight466.34 g/mol
Exact Mass465.02
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(C=O)cs2)cc1OC
InChIInChI=1S/C21H17Cl2NO5S/c1-27-17-4-3-13(6-19(17)28-2)18(7-14-15(22)8-24-9-16(14)23)29-21(26)20-5-12(10-25)11-30-20/h3-6,8-11,18H,7H2,1-2H3/t18-/m0/s1
InChIKeyCWVRGCPQOMVNCY-SFHVURJKSA-N
XLogP5.42
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 118565475
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 118135482
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
CID 141230430
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
CID 157469619
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
CID 90193502
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
CID 162336462
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate
CID 122678333
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] (2R)-2-(6-methoxy-5,6-dihydronaphthalen-2-yl)propanoate
CID 90211585
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135608

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate (CID 118135484) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cc(C=O)cs2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate?
The InChIKey is CWVRGCPQOMVNCY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17Cl2NO5S/c1-27-17-4-3-13(6-19(17)28-2)18(7-14-15(22)8-24-9-16(14)23)29-21(26)20-5-12(10-25)11-30-20/h3-6,8-11,18H,7H2,1-2H3/t18-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate has a molecular weight of 466.34 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate is sourced from PubChem (CID 118135484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).