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

C13H11NO3S — CID 76918043

IUPAC3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1ccccc1=O
InChIInChI=1S/C13H11NO3S/c15-12-3-1-2-7-14(12)9-11-10(6-8-18-11)4-5-13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyHTBMBPNHPAKAJZ-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.06
Rot. Bonds4

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

3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918043) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918043
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1ccccc1=O
InChIInChI=1S/C13H11NO3S/c15-12-3-1-2-7-14(12)9-11-10(6-8-18-11)4-5-13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyHTBMBPNHPAKAJZ-UHFFFAOYSA-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-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80583215
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76936684
3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918154
3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76936260
3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76927644
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918043) is 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cn1ccccc1=O.
What is the InChIKey of 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HTBMBPNHPAKAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-12-3-1-2-7-14(12)9-11-10(6-8-18-11)4-5-13(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-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 3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).