(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate

C17H17NO3S2 — CID 135419285

IUPAC(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate
SMILESCCOC(=O)/C(=C(\[S-])S)[n+]1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H17NO3S2/c1-2-20-16(19)15(17(22)23)18-10-6-9-14(11-18)21-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H-,19,22,23)
InChIKeySJPSAFIBGFLIHT-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.72
Rot. Bonds6

About (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate

(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate (PubChem CID 135419285) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate.

Molecular Properties

Compound Name(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate
PubChem CID135419285
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate
SMILESCCOC(=O)/C(=C(\[S-])S)[n+]1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H17NO3S2/c1-2-20-16(19)15(17(22)23)18-10-6-9-14(11-18)21-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H-,19,22,23)
InChIKeySJPSAFIBGFLIHT-UHFFFAOYSA-N
XLogP2.72
TPSA39.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl 2-diazo-3-(4-phenylmethoxyphenyl)propanoate
CID 101439417
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
phenoxymethylbenzene;sulfuric acid
CID 68982967
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate?
The IUPAC name of (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate (CID 135419285) is (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate.
What is the SMILES notation for (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate?
The canonical SMILES for (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate is CCOC(=O)/C(=C(\[S-])S)[n+]1cccc(OCc2ccccc2)c1.
What is the InChIKey of (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate?
The InChIKey is SJPSAFIBGFLIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-2-20-16(19)15(17(22)23)18-10-6-9-14(11-18)21-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H-,19,22,23).
What are the key properties of (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate?
(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate has a molecular weight of 347.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate is sourced from PubChem (CID 135419285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).