ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide

C30H27BrINO3S2 — CID 11621823

IUPACethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SC/C=C/c2ccccc2)c1-[n+]1ccc(C)cc1.[I-]
InChIInChI=1S/C30H27BrNO3S2.HI/c1-3-35-26(33)20-25-27(32-17-15-21(2)16-18-32)30(36-19-7-10-22-8-5-4-6-9-22)37-29(25)28(34)23-11-13-24(31)14-12-23;/h4-18H,3,19-20H2,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyUYYQYAJSCFLAJV-HCUGZAAXSA-M
MW720.49 g/mol
LogP4.24
Rot. Bonds10

About ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide

ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide (PubChem CID 11621823) has the molecular formula C30H27BrINO3S2 and a molecular weight of 720.49 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
PubChem CID11621823
Molecular FormulaC30H27BrINO3S2
Molecular Weight720.49 g/mol
Exact Mass718.97
IUPAC Nameethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SC/C=C/c2ccccc2)c1-[n+]1ccc(C)cc1.[I-]
InChIInChI=1S/C30H27BrNO3S2.HI/c1-3-35-26(33)20-25-27(32-17-15-21(2)16-18-32)30(36-19-7-10-22-8-5-4-6-9-22)37-29(25)28(34)23-11-13-24(31)14-12-23;/h4-18H,3,19-20H2,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyUYYQYAJSCFLAJV-HCUGZAAXSA-M
XLogP4.24
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
CID 10985129
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-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11238428
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-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 10907905
ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate
CID 44604497
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-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide?
The IUPAC name of 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) is ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide is CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SC/C=C/c2ccccc2)c1-[n+]1ccc(C)cc1.[I-].
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide?
The InChIKey is UYYQYAJSCFLAJV-HCUGZAAXSA-M. The full InChI is InChI=1S/C30H27BrNO3S2.HI/c1-3-35-26(33)20-25-27(32-17-15-21(2)16-18-32)30(36-19-7-10-22-8-5-4-6-9-22)37-29(25)28(34)23-11-13-24(31)14-12-23;/h4-18H,3,19-20H2,1-2H3;1H/q+1;/p-1/b10-7+;.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide?
ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide has a molecular weight of 720.49 g/mol, XLogP of 4.24, 10 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)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide is sourced from PubChem (CID 11621823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).