3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C15H13FN2O2S — CID 76908766

IUPAC3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(SCc2ccc(F)cc2C=CC(=O)O)nc1
InChIInChI=1S/C15H13FN2O2S/c1-10-7-17-15(18-8-10)21-9-12-2-4-13(16)6-11(12)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDZKPKAJZMJIRSL-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.31
Rot. Bonds5

About 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908766) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908766
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCc1cnc(SCc2ccc(F)cc2C=CC(=O)O)nc1
InChIInChI=1S/C15H13FN2O2S/c1-10-7-17-15(18-8-10)21-9-12-2-4-13(16)6-11(12)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDZKPKAJZMJIRSL-UHFFFAOYSA-N
XLogP3.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.31
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-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908766) is 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is Cc1cnc(SCc2ccc(F)cc2C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is DZKPKAJZMJIRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-10-7-17-15(18-8-10)21-9-12-2-4-13(16)6-11(12)3-5-14(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).