2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

C21H23NO6S — CID 123638637

IUPAC2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCN(CCO)CCO
InChIInChI=1S/C21H23NO6S/c23-10-7-22(8-11-24)9-12-27-20(25)14-28-15-5-6-19-17(13-15)21(26)16-3-1-2-4-18(16)29-19/h1-6,13,23-24H,7-12,14H2
InChIKeyAVNDTBOTQDEZOL-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.62
Rot. Bonds10

About 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate

2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (PubChem CID 123638637) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
PubChem CID123638637
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCN(CCO)CCO
InChIInChI=1S/C21H23NO6S/c23-10-7-22(8-11-24)9-12-27-20(25)14-28-15-5-6-19-17(13-15)21(26)16-3-1-2-4-18(16)29-19/h1-6,13,23-24H,7-12,14H2
InChIKeyAVNDTBOTQDEZOL-UHFFFAOYSA-N
XLogP1.62
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
CID 144801614
CID 174036817
CID 174036817
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
2-ethoxythioxanthen-9-one
CID 14150410

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate (CID 123638637) is 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is O=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The InChIKey is AVNDTBOTQDEZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-10-7-22(8-11-24)9-12-27-20(25)14-28-15-5-6-19-17(13-15)21(26)16-3-1-2-4-18(16)29-19/h1-6,13,23-24H,7-12,14H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate has a molecular weight of 417.48 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 123638637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).