3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C14H12N2O3S — CID 77007290

IUPAC3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCc1cccnc1
InChIInChI=1S/C14H12N2O3S/c17-12(18)4-3-11-5-7-20-13(11)14(19)16-9-10-2-1-6-15-8-10/h1-8H,9H2,(H,16,19)(H,17,18)
InChIKeyYSYLYLLOHVJUSN-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.17
Rot. Bonds5

About 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007290) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77007290
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCc1cccnc1
InChIInChI=1S/C14H12N2O3S/c17-12(18)4-3-11-5-7-20-13(11)14(19)16-9-10-2-1-6-15-8-10/h1-8H,9H2,(H,16,19)(H,17,18)
InChIKeyYSYLYLLOHVJUSN-UHFFFAOYSA-N
XLogP2.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.17
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-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
CID 17015853
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
N-(pyridin-3-ylmethyl)-4-(1,3-thiazol-2-yl)benzamide
CID 110690313
(E)-3-[2-[(pyrimidine-5-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 102922646
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
N-benzylpyridine-3-carboxamide chloride
CID 21204170
2-[carboxymethyl(pyridin-3-ylmethylcarbamoyl)amino]acetic acid
CID 63645773

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77007290) is 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)NCc1cccnc1.
What is the InChIKey of 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is YSYLYLLOHVJUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-12(18)4-3-11-5-7-20-13(11)14(19)16-9-10-2-1-6-15-8-10/h1-8H,9H2,(H,16,19)(H,17,18).
What are the key properties of 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).