3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid

C13H9ClN2O3S — CID 77037425

IUPAC3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)Nc1cnccc1C(=O)O
InChIInChI=1S/C13H9ClN2O3S/c14-11-3-1-8(20-11)2-4-12(17)16-10-7-15-6-5-9(10)13(18)19/h1-7H,(H,16,17)(H,18,19)
InChIKeyIUIFLUGOIUTXJW-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.15
Rot. Bonds4

About 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid

3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid (PubChem CID 77037425) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
PubChem CID77037425
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)Nc1cnccc1C(=O)O
InChIInChI=1S/C13H9ClN2O3S/c14-11-3-1-8(20-11)2-4-12(17)16-10-7-15-6-5-9(10)13(18)19/h1-7H,(H,16,17)(H,18,19)
InChIKeyIUIFLUGOIUTXJW-UHFFFAOYSA-N
XLogP3.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.15
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-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046550
3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037436
(E)-3-(5-chlorothiophen-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 24608443
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058617
3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
CID 79194152
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
(E)-3-(5-chlorothiophen-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 24610674
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619908
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid (CID 77037425) is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid is O=C(C=Cc1ccc(Cl)s1)Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
The InChIKey is IUIFLUGOIUTXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-11-3-1-8(20-11)2-4-12(17)16-10-7-15-6-5-9(10)13(18)19/h1-7H,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid?
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid has a molecular weight of 308.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77037425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).