(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C14H18N2O4S — CID 107526045

IUPAC(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(CCNC(=O)c1ncccc1/C=C/C(=O)O)S(C)=O
InChIInChI=1S/C14H18N2O4S/c1-10(21(2)20)7-9-16-14(19)13-11(4-3-8-15-13)5-6-12(17)18/h3-6,8,10H,7,9H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyUIFNMHVZXVBVAH-AATRIKPKSA-N
MW310.38 g/mol
LogP1.07
Rot. Bonds7

About (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526045) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107526045
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(CCNC(=O)c1ncccc1/C=C/C(=O)O)S(C)=O
InChIInChI=1S/C14H18N2O4S/c1-10(21(2)20)7-9-16-14(19)13-11(4-3-8-15-13)5-6-12(17)18/h3-6,8,10H,7,9H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyUIFNMHVZXVBVAH-AATRIKPKSA-N
XLogP1.07
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.07
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

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526080
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525843
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea
CID 97351423
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107526045) is (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CC(CCNC(=O)c1ncccc1/C=C/C(=O)O)S(C)=O.
What is the InChIKey of (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UIFNMHVZXVBVAH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10(21(2)20)7-9-16-14(19)13-11(4-3-8-15-13)5-6-12(17)18/h3-6,8,10H,7,9H2,1-2H3,(H,16,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).