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

C13H11NO3S — CID 76975584

IUPAC3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C13H11NO3S/c15-11-3-5-14(6-4-11)8-12-7-10(9-18-12)1-2-13(16)17/h1-7,9H,8H2,(H,16,17)
InChIKeyDEUMLZMCFBGIKC-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.06
Rot. Bonds4

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

3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76975584) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76975584
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C13H11NO3S/c15-11-3-5-14(6-4-11)8-12-7-10(9-18-12)1-2-13(16)17/h1-7,9H,8H2,(H,16,17)
InChIKeyDEUMLZMCFBGIKC-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

(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
3-[5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 78951333
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919082
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76975584) is 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(Cn2ccc(=O)cc2)c1.
What is the InChIKey of 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is DEUMLZMCFBGIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-11-3-5-14(6-4-11)8-12-7-10(9-18-12)1-2-13(16)17/h1-7,9H,8H2,(H,16,17).
What are the key properties of 3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4-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-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76975584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).