3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid

C13H10BrNO3S — CID 79799402

IUPAC3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)s2)cn1
InChIInChI=1S/C13H10BrNO3S/c14-12-5-4-11(19-12)8-18-10-3-1-9(15-7-10)2-6-13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyWVSIQEDNZQZVDN-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.58
Rot. Bonds5

About 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid

3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799402) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79799402
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)s2)cn1
InChIInChI=1S/C13H10BrNO3S/c14-12-5-4-11(19-12)8-18-10-3-1-9(15-7-10)2-6-13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyWVSIQEDNZQZVDN-UHFFFAOYSA-N
XLogP3.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromothiophen-2-yl)methoxy]pyridine-2-carboxylic acid
CID 79794866
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
2-(bromomethyl)-5-[(5-bromothiophen-2-yl)methoxy]pyridine
CID 79800755
5-[(5-bromothiophen-2-yl)methoxy]-2-fluoropyridine
CID 115371625
3-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79800146
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471807

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid (CID 79799402) is 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCc2ccc(Br)s2)cn1.
What is the InChIKey of 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is WVSIQEDNZQZVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c14-12-5-4-11(19-12)8-18-10-3-1-9(15-7-10)2-6-13(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid?
3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 340.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).