(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H9FN2O3S — CID 107595376

IUPAC(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)Nc2ccncc2F)cs1
InChIInChI=1S/C13H9FN2O3S/c14-10-6-15-4-3-11(10)16-13(19)8-5-9(20-7-8)1-2-12(17)18/h1-7H,(H,17,18)(H,15,16,19)/b2-1+
InChIKeyRUBJOERNLHCZKZ-OWOJBTEDSA-N
MW292.29 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 107595376) has the molecular formula C13H9FN2O3S and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID107595376
Molecular FormulaC13H9FN2O3S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)Nc2ccncc2F)cs1
InChIInChI=1S/C13H9FN2O3S/c14-10-6-15-4-3-11(10)16-13(19)8-5-9(20-7-8)1-2-12(17)18/h1-7H,(H,17,18)(H,15,16,19)/b2-1+
InChIKeyRUBJOERNLHCZKZ-OWOJBTEDSA-N
XLogP2.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.63
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-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692282
3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692102
3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684651
4-acetyl-N-(3-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 84595007
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684085
3-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684734
2,6-dichloro-N-(3-fluoro-4-pyridinyl)pyridine-4-carboxamide
CID 113342448
4-bromo-3-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 103871197
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 107595376) is (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(=O)Nc2ccncc2F)cs1.
What is the InChIKey of (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RUBJOERNLHCZKZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H9FN2O3S/c14-10-6-15-4-3-11(10)16-13(19)8-5-9(20-7-8)1-2-12(17)18/h1-7H,(H,17,18)(H,15,16,19)/b2-1+.
What are the key properties of (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107595376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).