3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C15H14N2O3S — CID 77033427

IUPAC3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)Cc2ccccn2)s1
InChIInChI=1S/C15H14N2O3S/c18-14(9-11-3-1-2-8-16-11)17-10-13-5-4-12(21-13)6-7-15(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyICBZSRWLNVXIQJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.10
Rot. Bonds6

About 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033427) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033427
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)Cc2ccccn2)s1
InChIInChI=1S/C15H14N2O3S/c18-14(9-11-3-1-2-8-16-11)17-10-13-5-4-12(21-13)6-7-15(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyICBZSRWLNVXIQJ-UHFFFAOYSA-N
XLogP2.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.10
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-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033663
(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106689553
3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918501
(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103211927
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79808756
3-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907619
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071
3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909072

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033427) is 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNC(=O)Cc2ccccn2)s1.
What is the InChIKey of 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ICBZSRWLNVXIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-14(9-11-3-1-2-8-16-11)17-10-13-5-4-12(21-13)6-7-15(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).