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

C22H19Cl2NO5S — CID 118135482

IUPAC[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
SMILESCCOc1cc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(C=O)s2)ccc1OC
InChIInChI=1S/C22H19Cl2NO5S/c1-3-29-20-8-13(4-6-18(20)28-2)19(9-15-16(23)10-25-11-17(15)24)30-22(27)21-7-5-14(12-26)31-21/h4-8,10-12,19H,3,9H2,1-2H3
InChIKeyPXDVKQQIWRMMKD-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.81
Rot. Bonds9

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

[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate (PubChem CID 118135482) has the molecular formula C22H19Cl2NO5S and a molecular weight of 480.37 g/mol. Its IUPAC name is [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
PubChem CID118135482
Molecular FormulaC22H19Cl2NO5S
Molecular Weight480.37 g/mol
Exact Mass479.04
IUPAC Name[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
SMILESCCOc1cc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(C=O)s2)ccc1OC
InChIInChI=1S/C22H19Cl2NO5S/c1-3-29-20-8-13(4-6-18(20)28-2)19(9-15-16(23)10-25-11-17(15)24)30-22(27)21-7-5-14(12-26)31-21/h4-8,10-12,19H,3,9H2,1-2H3
InChIKeyPXDVKQQIWRMMKD-UHFFFAOYSA-N
XLogP5.81
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 123708731
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 118565475
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate
CID 162591791
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
CID 141230430
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
CID 118135634
[(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
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-hydroxy-1-(1-methylpiperidin-4-yl)oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
CID 118565614
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate
CID 121461946
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate
CID 118135541

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate (CID 118135482) is [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The canonical SMILES for [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate is CCOc1cc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(C=O)s2)ccc1OC.
What is the InChIKey of [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate?
The InChIKey is PXDVKQQIWRMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5S/c1-3-29-20-8-13(4-6-18(20)28-2)19(9-15-16(23)10-25-11-17(15)24)30-22(27)21-7-5-14(12-26)31-21/h4-8,10-12,19H,3,9H2,1-2H3.
What are the key properties of [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate?
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate is sourced from PubChem (CID 118135482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).