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

C13H12ClNO2S — CID 12904586

IUPAC(E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2cccnc2)s1
InChIInChI=1S/C13H11NO2S.ClH/c15-13(16)6-5-11-3-4-12(17-11)8-10-2-1-7-14-9-10;/h1-7,9H,8H2,(H,15,16);1H/b6-5+;
InChIKeyCFNIEFMKXDYVNX-IPZCTEOASA-N
MW281.76 g/mol
LogP3.25
Rot. Bonds4

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

(E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (PubChem CID 12904586) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
PubChem CID12904586
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name(E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2cccnc2)s1
InChIInChI=1S/C13H11NO2S.ClH/c15-13(16)6-5-11-3-4-12(17-11)8-10-2-1-7-14-9-10;/h1-7,9H,8H2,(H,15,16);1H/b6-5+;
InChIKeyCFNIEFMKXDYVNX-IPZCTEOASA-N
XLogP3.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.25
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)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride (CID 12904586) is (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccc(Cc2cccnc2)s1.
What is the InChIKey of (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is CFNIEFMKXDYVNX-IPZCTEOASA-N. The full InChI is InChI=1S/C13H11NO2S.ClH/c15-13(16)6-5-11-3-4-12(17-11)8-10-2-1-7-14-9-10;/h1-7,9H,8H2,(H,15,16);1H/b6-5+;.
What are the key properties of (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride?
(E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 281.76 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12904586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).