[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C17H16INO4S — CID 55524730

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H16INO4S/c1-11(22-16(20)5-3-13-2-4-15(18)23-13)17(21)19-8-6-14-12(10-19)7-9-24-14/h2-5,7,9,11H,6,8,10H2,1H3/b5-3+
InChIKeyAVXXUGIDTCOZTQ-HWKANZROSA-N
MW457.29 g/mol
LogP3.48
Rot. Bonds4

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55524730) has the molecular formula C17H16INO4S and a molecular weight of 457.29 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55524730
Molecular FormulaC17H16INO4S
Molecular Weight457.29 g/mol
Exact Mass456.98
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H16INO4S/c1-11(22-16(20)5-3-13-2-4-15(18)23-13)17(21)19-8-6-14-12(10-19)7-9-24-14/h2-5,7,9,11H,6,8,10H2,1H3/b5-3+
InChIKeyAVXXUGIDTCOZTQ-HWKANZROSA-N
XLogP3.48
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate 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

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 75449233
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 71685540
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55526293
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-phenylphenoxy)propan-1-one
CID 55607981
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 55540878
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 55525147
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 55525249
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55540727
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55524955
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 55525807

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55524730) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is AVXXUGIDTCOZTQ-HWKANZROSA-N. The full InChI is InChI=1S/C17H16INO4S/c1-11(22-16(20)5-3-13-2-4-15(18)23-13)17(21)19-8-6-14-12(10-19)7-9-24-14/h2-5,7,9,11H,6,8,10H2,1H3/b5-3+.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 457.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55524730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).