(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H18N2O3S — CID 115987037

IUPAC(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCSCC(C)N(C)C(=O)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O3S/c1-10(9-20-3)16(2)14(19)12-6-4-11(8-15-12)5-7-13(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyGESBCLYEPJUBPL-FNORWQNLSA-N
MW294.38 g/mol
LogP2.00
Rot. Bonds6

About (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 115987037) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID115987037
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCSCC(C)N(C)C(=O)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O3S/c1-10(9-20-3)16(2)14(19)12-6-4-11(8-15-12)5-7-13(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyGESBCLYEPJUBPL-FNORWQNLSA-N
XLogP2.00
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.00
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

3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 79846152
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678
3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978876
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
6-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 112692061
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 112663249

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 115987037) is (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CSCC(C)N(C)C(=O)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GESBCLYEPJUBPL-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10(9-20-3)16(2)14(19)12-6-4-11(8-15-12)5-7-13(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 115987037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).