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

C22H25NO3S — CID 121447097

IUPAC3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccnc3OC3CCCC3)ccc2S1
InChIInChI=1S/C22H25NO3S/c24-21(25)12-10-18-9-7-16-14-15(8-11-20(16)27-18)19-6-3-13-23-22(19)26-17-4-1-2-5-17/h3,6,8,11,13-14,17-18H,1-2,4-5,7,9-10,12H2,(H,24,25)
InChIKeyANJVDBSQSFHKRL-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.34
Rot. Bonds6

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

3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid (PubChem CID 121447097) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
PubChem CID121447097
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CCc2cc(-c3cccnc3OC3CCCC3)ccc2S1
InChIInChI=1S/C22H25NO3S/c24-21(25)12-10-18-9-7-16-14-15(8-11-20(16)27-18)19-6-3-13-23-22(19)26-17-4-1-2-5-17/h3,6,8,11,13-14,17-18H,1-2,4-5,7,9-10,12H2,(H,24,25)
InChIKeyANJVDBSQSFHKRL-UHFFFAOYSA-N
XLogP5.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid (CID 121447097) is 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid is O=C(O)CCC1CCc2cc(-c3cccnc3OC3CCCC3)ccc2S1.
What is the InChIKey of 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
The InChIKey is ANJVDBSQSFHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-21(25)12-10-18-9-7-16-14-15(8-11-20(16)27-18)19-6-3-13-23-22(19)26-17-4-1-2-5-17/h3,6,8,11,13-14,17-18H,1-2,4-5,7,9-10,12H2,(H,24,25).
What are the key properties of 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid?
3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid has a molecular weight of 383.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclopentyloxy-3-pyridinyl)-3,4-dihydro-2H-thiochromen-2-yl]propanoic acid is sourced from PubChem (CID 121447097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).