1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H31NO8S — CID 159562497

IUPAC1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc2c(c(OCCN3CCCCC3)c1)SCCC2
InChIInChI=1S/C16H23NOS.C6H8O7/c1-2-9-17(10-3-1)11-12-18-15-8-4-6-14-7-5-13-19-16(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8H,1-3,5,7,9-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMGUKBXIPJATXPI-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.34
Rot. Bonds9

About 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159562497) has the molecular formula C22H31NO8S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159562497
Molecular FormulaC22H31NO8S
Molecular Weight469.56 g/mol
Exact Mass469.18
IUPAC Name1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc2c(c(OCCN3CCCCC3)c1)SCCC2
InChIInChI=1S/C16H23NOS.C6H8O7/c1-2-9-17(10-3-1)11-12-18-15-8-4-6-14-7-5-13-19-16(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8H,1-3,5,7,9-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMGUKBXIPJATXPI-UHFFFAOYSA-N
XLogP2.34
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol
CID 3030742
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171670521
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
CID 1049240
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride
CID 15945806
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
2-methyl-2-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanoic acid
CID 94745942
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(2R)-8-(2-pyrrolidin-1-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 25059790
2-hydroxypropane-1,2,3-tricarboxylic acid;11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
CID 75151409
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
CID 15295831
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159562497) is 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc2c(c(OCCN3CCCCC3)c1)SCCC2.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MGUKBXIPJATXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS.C6H8O7/c1-2-9-17(10-3-1)11-12-18-15-8-4-6-14-7-5-13-19-16(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8H,1-3,5,7,9-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159562497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).