3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H16N2O3S — CID 76996670

IUPAC3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O3S/c1-19-6-2-5-15-13(18)11-7-10(8-14-9-11)3-4-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyAVNJWTTYKXKVPH-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.66
Rot. Bonds7

About 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76996670) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76996670
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O3S/c1-19-6-2-5-15-13(18)11-7-10(8-14-9-11)3-4-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyAVNJWTTYKXKVPH-UHFFFAOYSA-N
XLogP1.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
(E)-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106407643
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 82873647
3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909072
3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76951246

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76996670) is 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CSCCCNC(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is AVNJWTTYKXKVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-6-2-5-15-13(18)11-7-10(8-14-9-11)3-4-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76996670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).