3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H16N2O5S — CID 79846152

IUPAC3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C13H16N2O5S/c1-15(7-8-21(2,19)20)13(18)11-5-3-10(9-14-11)4-6-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyBPVTYKMGYJUGQR-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.30
Rot. Bonds6

About 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 79846152) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID79846152
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C13H16N2O5S/c1-15(7-8-21(2,19)20)13(18)11-5-3-10(9-14-11)4-6-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyBPVTYKMGYJUGQR-UHFFFAOYSA-N
XLogP0.30
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-methyl-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 79859087
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987037
3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978876
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 79846152) is 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CN(CCS(C)(=O)=O)C(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BPVTYKMGYJUGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-15(7-8-21(2,19)20)13(18)11-5-3-10(9-14-11)4-6-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79846152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).