3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C21H23NO3S — CID 121447369

IUPAC3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccnc3SC3CCC3)ccc2O1
InChIInChI=1S/C21H23NO3S/c23-20(24)11-9-16-8-6-15-13-14(7-10-19(15)25-16)18-5-2-12-22-21(18)26-17-3-1-4-17/h2,5,7,10,12-13,16-17H,1,3-4,6,8-9,11H2,(H,23,24)
InChIKeyOBCWYZBUHNUASP-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.95
Rot. Bonds6

About 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 121447369) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID121447369
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccnc3SC3CCC3)ccc2O1
InChIInChI=1S/C21H23NO3S/c23-20(24)11-9-16-8-6-15-13-14(7-10-19(15)25-16)18-5-2-12-22-21(18)26-17-3-1-4-17/h2,5,7,10,12-13,16-17H,1,3-4,6,8-9,11H2,(H,23,24)
InChIKeyOBCWYZBUHNUASP-UHFFFAOYSA-N
XLogP4.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

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Related Compounds

6-Amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-2-methyl-4H-pyran-3-carboxylic acid methyl ester
CID 3125638
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(2-pyridylthiomethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
CID 3125646
3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134133992
3-[(2R)-6-(2-cyclobutyloxy-5-fluoro-4-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134153546
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3802867
US11261186, Example 236
CID 121447075
US11261186, Example 235
CID 121447322
prop-2-en-1-yl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 4366249
3,3'-((4-methoxy-3-((pyridin-2-ylthio)methyl)phenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54688142
US11261186, Example 8
CID 121446998
US11261186, Example 7
CID 121447095
US11261186, Example 271
CID 121447097

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 121447369) is 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CCC1CCc2cc(-c3cccnc3SC3CCC3)ccc2O1.
What is the InChIKey of 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is OBCWYZBUHNUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-20(24)11-9-16-8-6-15-13-14(7-10-19(15)25-16)18-5-2-12-22-21(18)26-17-3-1-4-17/h2,5,7,10,12-13,16-17H,1,3-4,6,8-9,11H2,(H,23,24).
What are the key properties of 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 369.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 121447369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).