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

C14H14ClNO2S — CID 12904588

IUPAC(E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(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/b10-7+;
InChIKeyURTZSSSFJUNTSG-HCUGZAAXSA-N
MW295.79 g/mol
LogP3.64
Rot. Bonds4

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

(E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (PubChem CID 12904588) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
PubChem CID12904588
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name(E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESC/C(=C\c1ccc(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/b10-7+;
InChIKeyURTZSSSFJUNTSG-HCUGZAAXSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (CID 12904588) is (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is C/C(=C\c1ccc(Cc2cccnc2)s1)C(=O)O.Cl.
What is the InChIKey of (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is URTZSSSFJUNTSG-HCUGZAAXSA-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/b10-7+;.
What are the key properties of (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
(E)-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 (E)-2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12904588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).