ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate

C28H26NO3S2+ — CID 11238428

IUPACethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccccc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1
InChIInChI=1S/C28H26NO3S2/c1-3-32-24(30)18-23-25(29-16-8-5-9-17-29)28(33-19-21-14-12-20(2)13-15-21)34-27(23)26(31)22-10-6-4-7-11-22/h4-17H,3,18-19H2,1-2H3/q+1
InChIKeyDCLFNUUJMIVYSA-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.96
Rot. Bonds9

About ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate

ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate (PubChem CID 11238428) has the molecular formula C28H26NO3S2+ and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
PubChem CID11238428
Molecular FormulaC28H26NO3S2+
Molecular Weight488.65 g/mol
Exact Mass488.13
IUPAC Nameethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccccc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1
InChIInChI=1S/C28H26NO3S2/c1-3-32-24(30)18-23-25(29-16-8-5-9-17-29)28(33-19-21-14-12-20(2)13-15-21)34-27(23)26(31)22-10-6-4-7-11-22/h4-17H,3,18-19H2,1-2H3/q+1
InChIKeyDCLFNUUJMIVYSA-UHFFFAOYSA-N
XLogP5.96
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-benzoyl-5-benzylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 15535011
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
CID 10985129
ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 11061280
ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 10907905
ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
CID 11657023
ethyl 2-[2-(4-bromobenzoyl)-5-[[3-[[5-(4-bromobenzoyl)-4-(2-ethoxy-2-oxoethyl)-3-(4-methylpyridin-1-ium-1-yl)thiophen-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 44604878
ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11399971
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
CID 11479536
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11664720
ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11621823
ethyl 2-[2-(4-chlorobenzoyl)-5-[[3-[[5-(4-chlorobenzoyl)-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-ethoxy-2-oxoethyl)thiophen-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(3,5-dimethylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 44605085
ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 11498159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate (CID 11238428) is ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate is CCOC(=O)Cc1c(C(=O)c2ccccc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.
What is the InChIKey of ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The InChIKey is DCLFNUUJMIVYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26NO3S2/c1-3-32-24(30)18-23-25(29-16-8-5-9-17-29)28(33-19-21-14-12-20(2)13-15-21)34-27(23)26(31)22-10-6-4-7-11-22/h4-17H,3,18-19H2,1-2H3/q+1.
What are the key properties of ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate has a molecular weight of 488.65 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate is sourced from PubChem (CID 11238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).