ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide

C24H24INO3S2 — CID 11657023

IUPACethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
SMILESC=CCSc1sc(C(=O)c2ccccc2)c(CC(=O)OCC)c1-[n+]1ccc(C)cc1.[I-]
InChIInChI=1S/C24H24NO3S2.HI/c1-4-15-29-24-21(25-13-11-17(3)12-14-25)19(16-20(26)28-5-2)23(30-24)22(27)18-9-7-6-8-10-18;/h4,6-14H,1,5,15-16H2,2-3H3;1H/q+1;/p-1
InChIKeyNULFZBUMDDCIFH-UHFFFAOYSA-M
MW565.50 g/mol
LogP1.95
Rot. Bonds9

About ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide

ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide (PubChem CID 11657023) has the molecular formula C24H24INO3S2 and a molecular weight of 565.50 g/mol. Its IUPAC name is ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide.

Molecular Properties

Compound Nameethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
PubChem CID11657023
Molecular FormulaC24H24INO3S2
Molecular Weight565.50 g/mol
Exact Mass565.02
IUPAC Nameethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
SMILESC=CCSc1sc(C(=O)c2ccccc2)c(CC(=O)OCC)c1-[n+]1ccc(C)cc1.[I-]
InChIInChI=1S/C24H24NO3S2.HI/c1-4-15-29-24-21(25-13-11-17(3)12-14-25)19(16-20(26)28-5-2)23(30-24)22(27)18-9-7-6-8-10-18;/h4,6-14H,1,5,15-16H2,2-3H3;1H/q+1;/p-1
InChIKeyNULFZBUMDDCIFH-UHFFFAOYSA-M
XLogP1.95
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-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)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11664720
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-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11238428
ethyl 2-[5-[(E)-but-2-enyl]sulfanyl-2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 11498159
ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 10907905
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-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
CID 11479536
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
CID 10985129
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)-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide?
The IUPAC name of ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide (CID 11657023) is ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide.
What is the SMILES notation for ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide?
The canonical SMILES for ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide is C=CCSc1sc(C(=O)c2ccccc2)c(CC(=O)OCC)c1-[n+]1ccc(C)cc1.[I-].
What is the InChIKey of ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide?
The InChIKey is NULFZBUMDDCIFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24NO3S2.HI/c1-4-15-29-24-21(25-13-11-17(3)12-14-25)19(16-20(26)28-5-2)23(30-24)22(27)18-9-7-6-8-10-18;/h4,6-14H,1,5,15-16H2,2-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide?
ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide has a molecular weight of 565.50 g/mol, XLogP of 1.95, 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-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide is sourced from PubChem (CID 11657023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).