(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C14H11FN2O3S — CID 104639583

IUPAC(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CNC(=O)c2ccc(F)cn2)c1
InChIInChI=1S/C14H11FN2O3S/c15-10-2-3-12(16-6-10)14(20)17-7-11-5-9(8-21-11)1-4-13(18)19/h1-6,8H,7H2,(H,17,20)(H,18,19)/b4-1+
InChIKeySXSXOCGETCZYIG-DAFODLJHSA-N
MW306.32 g/mol
LogP2.31
Rot. Bonds5

About (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 104639583) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID104639583
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(CNC(=O)c2ccc(F)cn2)c1
InChIInChI=1S/C14H11FN2O3S/c15-10-2-3-12(16-6-10)14(20)17-7-11-5-9(8-21-11)1-4-13(18)19/h1-6,8H,7H2,(H,17,20)(H,18,19)/b4-1+
InChIKeySXSXOCGETCZYIG-DAFODLJHSA-N
XLogP2.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033765
3-[5-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033956
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107965531
3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033763
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77059672
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033590
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
4-[[(5-fluoropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 104638128
N-[(5-amino-2-hydroxyphenyl)methyl]-5-fluoropyridine-2-carboxamide
CID 104638035

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 104639583) is (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(CNC(=O)c2ccc(F)cn2)c1.
What is the InChIKey of (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SXSXOCGETCZYIG-DAFODLJHSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-10-2-3-12(16-6-10)14(20)17-7-11-5-9(8-21-11)1-4-13(18)19/h1-6,8H,7H2,(H,17,20)(H,18,19)/b4-1+.
What are the key properties of (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 104639583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).