2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine

C24H28N2O10S — CID 24834941

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine
SMILESC(=N/c1cc2c(cc1CCN1CCOCC1)OCO2)\c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20N2O3S.C6H8O7/c1-2-15(24-9-1)12-19-16-11-18-17(22-13-23-18)10-14(16)3-4-20-5-7-21-8-6-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,9-12H,3-8,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;
InChIKeyIDKIQJQNHNPEKX-NNTHFVATSA-N
MW536.56 g/mol
LogP1.85
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine (PubChem CID 24834941) has the molecular formula C24H28N2O10S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine
PubChem CID24834941
Molecular FormulaC24H28N2O10S
Molecular Weight536.56 g/mol
Exact Mass536.15
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine
SMILESC(=N/c1cc2c(cc1CCN1CCOCC1)OCO2)\c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20N2O3S.C6H8O7/c1-2-15(24-9-1)12-19-16-11-18-17(22-13-23-18)10-14(16)3-4-20-5-7-21-8-6-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,9-12H,3-8,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;
InChIKeyIDKIQJQNHNPEKX-NNTHFVATSA-N
XLogP1.85
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine (CID 24834941) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine is C(=N/c1cc2c(cc1CCN1CCOCC1)OCO2)\c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine?
The InChIKey is IDKIQJQNHNPEKX-NNTHFVATSA-N. The full InChI is InChI=1S/C18H20N2O3S.C6H8O7/c1-2-15(24-9-1)12-19-16-11-18-17(22-13-23-18)10-14(16)3-4-20-5-7-21-8-6-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,9-12H,3-8,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine has a molecular weight of 536.56 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[6-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-yl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 24834941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).