N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide

C22H24N2O6S — CID 177068580

IUPACN-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide
SMILESCN(CCO)C(=O)COc1cc2c(=O)c3ccccc3sc2cc1C(=O)N(C)CCO
InChIInChI=1S/C22H24N2O6S/c1-23(7-9-25)20(27)13-30-17-11-16-19(12-15(17)22(29)24(2)8-10-26)31-18-6-4-3-5-14(18)21(16)28/h3-6,11-12,25-26H,7-10,13H2,1-2H3
InChIKeyBELHDMBLVURGPA-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.31
Rot. Bonds8

About N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide

N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide (PubChem CID 177068580) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide
PubChem CID177068580
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide
SMILESCN(CCO)C(=O)COc1cc2c(=O)c3ccccc3sc2cc1C(=O)N(C)CCO
InChIInChI=1S/C22H24N2O6S/c1-23(7-9-25)20(27)13-30-17-11-16-19(12-15(17)22(29)24(2)8-10-26)31-18-6-4-3-5-14(18)21(16)28/h3-6,11-12,25-26H,7-10,13H2,1-2H3
InChIKeyBELHDMBLVURGPA-UHFFFAOYSA-N
XLogP1.31
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
2-(2-carbamothioylphenoxy)-N-(2-hydroxyethyl)-N-methylacetamide
CID 54879329
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
CID 69083132
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
ethyl 3-amino-9-oxothioxanthene-2-carboxylate
CID 175165934
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
CID 144801614
N-(2-hydroxyethyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
CID 60652730

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide (CID 177068580) is N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide is CN(CCO)C(=O)COc1cc2c(=O)c3ccccc3sc2cc1C(=O)N(C)CCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide?
The InChIKey is BELHDMBLVURGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-23(7-9-25)20(27)13-30-17-11-16-19(12-15(17)22(29)24(2)8-10-26)31-18-6-4-3-5-14(18)21(16)28/h3-6,11-12,25-26H,7-10,13H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide?
N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethoxy]-N-methyl-9-oxothioxanthene-3-carboxamide is sourced from PubChem (CID 177068580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).