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

C20H23NO3S — CID 121447095

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(C)Sc1ncccc1-c1ccc2c(c1)CCC(CCC(=O)O)O2
InChIInChI=1S/C20H23NO3S/c1-13(2)25-20-17(4-3-11-21-20)14-6-9-18-15(12-14)5-7-16(24-18)8-10-19(22)23/h3-4,6,9,11-13,16H,5,7-8,10H2,1-2H3,(H,22,23)
InChIKeyMAVONXHAZABOSA-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.81
Rot. Bonds6

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

3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 121447095) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID121447095
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCC(C)Sc1ncccc1-c1ccc2c(c1)CCC(CCC(=O)O)O2
InChIInChI=1S/C20H23NO3S/c1-13(2)25-20-17(4-3-11-21-20)14-6-9-18-15(12-14)5-7-16(24-18)8-10-19(22)23/h3-4,6,9,11-13,16H,5,7-8,10H2,1-2H3,(H,22,23)
InChIKeyMAVONXHAZABOSA-UHFFFAOYSA-N
XLogP4.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 121447095) is 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC(C)Sc1ncccc1-c1ccc2c(c1)CCC(CCC(=O)O)O2.
What is the InChIKey of 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is MAVONXHAZABOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)25-20-17(4-3-11-21-20)14-6-9-18-15(12-14)5-7-16(24-18)8-10-19(22)23/h3-4,6,9,11-13,16H,5,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 121447095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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