ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde

C23H32N2O3S — CID 142844864

IUPACethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
SMILESC=O.CC.CCc1ccc(CCOc2ccc(/C=C(\SC)C(=O)NC)cc2)nc1
InChIInChI=1S/C20H24N2O2S.C2H6.CH2O/c1-4-15-5-8-17(22-14-15)11-12-24-18-9-6-16(7-10-18)13-19(25-3)20(23)21-2;2*1-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,21,23);1-2H3;1H2/b19-13-;;
InChIKeyNZTVFEYYIULKFJ-SJNXHXLPSA-N
MW416.59 g/mol
LogP4.56
Rot. Bonds8

About ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde

ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde (PubChem CID 142844864) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde.

Molecular Properties

Compound Nameethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
PubChem CID142844864
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Nameethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
SMILESC=O.CC.CCc1ccc(CCOc2ccc(/C=C(\SC)C(=O)NC)cc2)nc1
InChIInChI=1S/C20H24N2O2S.C2H6.CH2O/c1-4-15-5-8-17(22-14-15)11-12-24-18-9-6-16(7-10-18)13-19(25-3)20(23)21-2;2*1-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,21,23);1-2H3;1H2/b19-13-;;
InChIKeyNZTVFEYYIULKFJ-SJNXHXLPSA-N
XLogP4.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
CID 134221784
4-chloro-N-[(E)-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylideneamino]benzamide
CID 11711221
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
CID 87789988
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine
CID 66926885

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde?
The IUPAC name of ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde (CID 142844864) is ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde.
What is the SMILES notation for ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde?
The canonical SMILES for ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde is C=O.CC.CCc1ccc(CCOc2ccc(/C=C(\SC)C(=O)NC)cc2)nc1.
What is the InChIKey of ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde?
The InChIKey is NZTVFEYYIULKFJ-SJNXHXLPSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2H6.CH2O/c1-4-15-5-8-17(22-14-15)11-12-24-18-9-6-16(7-10-18)13-19(25-3)20(23)21-2;2*1-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,21,23);1-2H3;1H2/b19-13-;;.
What are the key properties of ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde?
ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde has a molecular weight of 416.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde is sourced from PubChem (CID 142844864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).