3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

C13H11N3O3S — CID 77033765

IUPAC3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CNC(=O)c2cnccn2)c1
InChIInChI=1S/C13H11N3O3S/c17-12(18)2-1-9-5-10(20-8-9)6-16-13(19)11-7-14-3-4-15-11/h1-5,7-8H,6H2,(H,16,19)(H,17,18)
InChIKeyNSYPYUGBAOQTAL-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.57
Rot. Bonds5

About 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77033765) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77033765
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CNC(=O)c2cnccn2)c1
InChIInChI=1S/C13H11N3O3S/c17-12(18)2-1-9-5-10(20-8-9)6-16-13(19)11-7-14-3-4-15-11/h1-5,7-8H,6H2,(H,16,19)(H,17,18)
InChIKeyNSYPYUGBAOQTAL-UHFFFAOYSA-N
XLogP1.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 104639583
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-[[(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
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
3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033632
N-[(2,5-dimethylfuran-3-yl)methyl]pyrazine-2-carboxamide
CID 56765538
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazine-2-carboxamide
CID 43040329
N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 14230272
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79159049

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77033765) is 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CNC(=O)c2cnccn2)c1.
What is the InChIKey of 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NSYPYUGBAOQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12(18)2-1-9-5-10(20-8-9)6-16-13(19)11-7-14-3-4-15-11/h1-5,7-8H,6H2,(H,16,19)(H,17,18).
What are the key properties of 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 289.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77033765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).