(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid

C14H16FNO3S — CID 115987014

IUPAC(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCSCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-16(7-8-20-2)14(19)11-4-3-10(12(15)9-11)5-6-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyFBVGLLIIWBDKSS-AATRIKPKSA-N
MW297.35 g/mol
LogP2.36
Rot. Bonds6

About (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 115987014) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID115987014
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCSCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-16(7-8-20-2)14(19)11-4-3-10(12(15)9-11)5-6-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyFBVGLLIIWBDKSS-AATRIKPKSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
4-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-sulfanylbenzamide
CID 107034188
4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
CID 112555217
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
3-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112660294
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 115986816
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 113227314
3-[(dimethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 74242906

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid (CID 115987014) is (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid is CSCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is FBVGLLIIWBDKSS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-16(7-8-20-2)14(19)11-4-3-10(12(15)9-11)5-6-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115987014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).