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

C28H25Br2NO3S2 — CID 10985129

IUPACethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.[Br-]
InChIInChI=1S/C28H25BrNO3S2.BrH/c1-3-33-24(31)17-23-25(30-15-5-4-6-16-30)28(34-18-20-9-7-19(2)8-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h4-16H,3,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeySQEUKJPPCAILHR-UHFFFAOYSA-M
MW647.45 g/mol
LogP3.73
Rot. Bonds9

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

ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide (PubChem CID 10985129) has the molecular formula C28H25Br2NO3S2 and a molecular weight of 647.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
PubChem CID10985129
Molecular FormulaC28H25Br2NO3S2
Molecular Weight647.45 g/mol
Exact Mass644.96
IUPAC Nameethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.[Br-]
InChIInChI=1S/C28H25BrNO3S2.BrH/c1-3-33-24(31)17-23-25(30-15-5-4-6-16-30)28(34-18-20-9-7-19(2)8-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h4-16H,3,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeySQEUKJPPCAILHR-UHFFFAOYSA-M
XLogP3.73
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.45
LogP ≤ 53.73
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-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide 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-[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-[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-benzoyl-5-benzylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 15535011
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-(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-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
CID 11479536
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-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11664720
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-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide (CID 10985129) is ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide is CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2ccc(C)cc2)c1-[n+]1ccccc1.[Br-].
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
The InChIKey is SQEUKJPPCAILHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25BrNO3S2.BrH/c1-3-33-24(31)17-23-25(30-15-5-4-6-16-30)28(34-18-20-9-7-19(2)8-10-20)35-27(23)26(32)21-11-13-22(29)14-12-21;/h4-16H,3,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide?
ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide has a molecular weight of 647.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide is sourced from PubChem (CID 10985129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).