ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate

C22H21BrNO3S2+ — CID 44604497

IUPACethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(S)c1-[n+]1cc(C)cc(C)c1
InChIInChI=1S/C22H20BrNO3S2/c1-4-27-18(25)10-17-19(24-11-13(2)9-14(3)12-24)22(28)29-21(17)20(26)15-5-7-16(23)8-6-15/h5-9,11-12H,4,10H2,1-3H3/p+1
InChIKeyGTHPIQALCAVBQI-UHFFFAOYSA-O
MW491.45 g/mol
LogP5.03
Rot. Bonds6

About ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate

ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate (PubChem CID 44604497) has the molecular formula C22H21BrNO3S2+ and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate
PubChem CID44604497
Molecular FormulaC22H21BrNO3S2+
Molecular Weight491.45 g/mol
Exact Mass490.01
IUPAC Nameethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(S)c1-[n+]1cc(C)cc(C)c1
InChIInChI=1S/C22H20BrNO3S2/c1-4-27-18(25)10-17-19(24-11-13(2)9-14(3)12-24)22(28)29-21(17)20(26)15-5-7-16(23)8-6-15/h5-9,11-12H,4,10H2,1-3H3/p+1
InChIKeyGTHPIQALCAVBQI-UHFFFAOYSA-O
XLogP5.03
TPSA47.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate with MolForge

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Related Compounds

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)-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-[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-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11399971
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-benzoyl-5-benzylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 15535011
ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
CID 11657023
ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11238428
ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 10907905
ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
CID 154708962
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
CID 11479536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate (CID 44604497) is ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate is CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(S)c1-[n+]1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate?
The InChIKey is GTHPIQALCAVBQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrNO3S2/c1-4-27-18(25)10-17-19(24-11-13(2)9-14(3)12-24)22(28)29-21(17)20(26)15-5-7-16(23)8-6-15/h5-9,11-12H,4,10H2,1-3H3/p+1.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate?
ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate has a molecular weight of 491.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate is sourced from PubChem (CID 44604497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).