(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid

C13H11NO3S — CID 55127568

IUPAC(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccc(=O)cc2)s1
InChIInChI=1S/C13H11NO3S/c15-10-5-7-14(8-6-10)9-12-2-1-11(18-12)3-4-13(16)17/h1-8H,9H2,(H,16,17)/b4-3+
InChIKeyPVPFZBFPWIQLGG-ONEGZZNKSA-N
MW261.30 g/mol
LogP2.06
Rot. Bonds4

About (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 55127568) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID55127568
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccc(=O)cc2)s1
InChIInChI=1S/C13H11NO3S/c15-10-5-7-14(8-6-10)9-12-2-1-11(18-12)3-4-13(16)17/h1-8H,9H2,(H,16,17)/b4-3+
InChIKeyPVPFZBFPWIQLGG-ONEGZZNKSA-N
XLogP2.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.06
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

3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77052022
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865
3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918356
3-[5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77120122
3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77111223
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 82750265
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 55127568) is (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccc(=O)cc2)s1.
What is the InChIKey of (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PVPFZBFPWIQLGG-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-10-5-7-14(8-6-10)9-12-2-1-11(18-12)3-4-13(16)17/h1-8H,9H2,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 55127568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).