4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid

C14H12N2O3S — CID 77003478

IUPAC4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
SMILESCc1ccsc1C=CC(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C14H12N2O3S/c1-9-5-7-20-12(9)2-3-13(17)16-10-4-6-15-11(8-10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyQAZSAWHMTKTDOP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.80
Rot. Bonds4

About 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid

4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid (PubChem CID 77003478) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
PubChem CID77003478
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
SMILESCc1ccsc1C=CC(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C14H12N2O3S/c1-9-5-7-20-12(9)2-3-13(17)16-10-4-6-15-11(8-10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyQAZSAWHMTKTDOP-UHFFFAOYSA-N
XLogP2.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.80
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

(E)-N-(3-fluoro-4-methylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9216038
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
5-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43172074
5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474309
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003492
ethyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 9228303
2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
CID 66525102
3-chloro-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046983
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid (CID 77003478) is 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid is Cc1ccsc1C=CC(=O)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The InChIKey is QAZSAWHMTKTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-5-7-20-12(9)2-3-13(17)16-10-4-6-15-11(8-10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 77003478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).