2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride

C14H14ClNO2S — CID 70505368

IUPAC2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1ccc(Cc2cccnc2)s1)C(=O)O.Cl
InChIInChI=1S/C14H13NO2S.ClH/c1-10(14(16)17)7-12-4-5-13(18-12)8-11-3-2-6-15-9-11;/h2-7,9H,8H2,1H3,(H,16,17);1H
InChIKeyURTZSSSFJUNTSG-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.64
Rot. Bonds4

About 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride

2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (PubChem CID 70505368) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
PubChem CID70505368
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCC(=Cc1ccc(Cc2cccnc2)s1)C(=O)O.Cl
InChIInChI=1S/C14H13NO2S.ClH/c1-10(14(16)17)7-12-4-5-13(18-12)8-11-3-2-6-15-9-11;/h2-7,9H,8H2,1H3,(H,16,17);1H
InChIKeyURTZSSSFJUNTSG-UHFFFAOYSA-N
XLogP3.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(pyridin-3-ylmethyl)thiophene-2-carbaldehyde
CID 12904582
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 170873106
5-(pyridin-3-ylmethyl)thiophen-2-amine
CID 131279369
(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
CID 88717659
3-benzylpyridine;formic acid
CID 174503454
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 13290145
2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 70508881
(E)-1-pyridin-3-ylpent-3-en-2-one
CID 103453253
5-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 87629601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (CID 70505368) is 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is CC(=Cc1ccc(Cc2cccnc2)s1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is URTZSSSFJUNTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.ClH/c1-10(14(16)17)7-12-4-5-13(18-12)8-11-3-2-6-15-9-11;/h2-7,9H,8H2,1H3,(H,16,17);1H.
What are the key properties of 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 295.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70505368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).