(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid

C16H17NO3S — CID 82516717

IUPAC(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
SMILESCCCCn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C16H17NO3S/c1-2-3-10-17-13(14-5-4-11-21-14)8-6-12(16(17)20)7-9-15(18)19/h4-9,11H,2-3,10H2,1H3,(H,18,19)/b9-7+
InChIKeyDIOWPPCTIUDMRO-VQHVLOKHSA-N
MW303.38 g/mol
LogP3.47
Rot. Bonds6

About (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid

(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid (PubChem CID 82516717) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
PubChem CID82516717
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
SMILESCCCCn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C16H17NO3S/c1-2-3-10-17-13(14-5-4-11-21-14)8-6-12(16(17)20)7-9-15(18)19/h4-9,11H,2-3,10H2,1H3,(H,18,19)/b9-7+
InChIKeyDIOWPPCTIUDMRO-VQHVLOKHSA-N
XLogP3.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516868
3-(hydroxymethyl)-1-pentyl-6-thiophen-2-ylpyridin-2-one
CID 82516662
2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
CID 82516724
3-acetyl-1-propyl-6-thiophen-2-ylpyridin-2-one
CID 82516774
3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
CID 85154728
(E)-3-[1-ethyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82520887
1-(3-methoxypropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbohydrazide
CID 82516554
(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82524768
1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
CID 10616589
3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid
CID 68763160
3-(ethylaminomethyl)-1-(2-methoxyethyl)-6-thiophen-2-ylpyridin-2-one
CID 82516590

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid (CID 82516717) is (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid is CCCCn1c(-c2cccs2)ccc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is DIOWPPCTIUDMRO-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-3-10-17-13(14-5-4-11-21-14)8-6-12(16(17)20)7-9-15(18)19/h4-9,11H,2-3,10H2,1H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 82516717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).