methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate

C15H13IO3S — CID 24827581

IUPACmethyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate
SMILESCOC(=O)/C(=C\I)C(O)c1ccccc1-c1cccs1
InChIInChI=1S/C15H13IO3S/c1-19-15(18)12(9-16)14(17)11-6-3-2-5-10(11)13-7-4-8-20-13/h2-9,14,17H,1H3/b12-9-
InChIKeyAWMMRAZFQKZODM-XFXZXTDPSA-N
MW400.24 g/mol
LogP3.94
Rot. Bonds4

About methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate

methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate (PubChem CID 24827581) has the molecular formula C15H13IO3S and a molecular weight of 400.24 g/mol. Its IUPAC name is methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate
PubChem CID24827581
Molecular FormulaC15H13IO3S
Molecular Weight400.24 g/mol
Exact Mass399.96
IUPAC Namemethyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate
SMILESCOC(=O)/C(=C\I)C(O)c1ccccc1-c1cccs1
InChIInChI=1S/C15H13IO3S/c1-19-15(18)12(9-16)14(17)11-6-3-2-5-10(11)13-7-4-8-20-13/h2-9,14,17H,1H3/b12-9-
InChIKeyAWMMRAZFQKZODM-XFXZXTDPSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-(2-thiophen-2-ylphenyl)acetic acid
CID 155667396
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
(2S)-2-amino-2-(2-thiophen-2-ylphenyl)ethanol
CID 66514296
2-diphenylphosphoryloxy-1-(2-thiophen-2-ylphenyl)ethanol
CID 175038346
2-(2-thiophen-2-ylanilino)propanoic acid
CID 66173526
(3-thiophen-2-ylthiophen-2-yl) acetate
CID 174391854
N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 17412743
2-(4-methoxyphenoxy)-N-(2-thiophen-2-ylphenyl)propanamide
CID 51327828
(2S)-2-(4-bromophenoxy)-N-(2-thiophen-2-ylphenyl)propanamide
CID 51535760
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
2-methyl-3-(methylamino)-N-(2-thiophen-2-ylphenyl)propanamide
CID 79195857

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate?
The IUPAC name of methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate (CID 24827581) is methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate is COC(=O)/C(=C\I)C(O)c1ccccc1-c1cccs1.
What is the InChIKey of methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate?
The InChIKey is AWMMRAZFQKZODM-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H13IO3S/c1-19-15(18)12(9-16)14(17)11-6-3-2-5-10(11)13-7-4-8-20-13/h2-9,14,17H,1H3/b12-9-.
What are the key properties of methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate?
methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate has a molecular weight of 400.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[hydroxy-(2-thiophen-2-ylphenyl)methyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 24827581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).