methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate

C19H20N2O5S — CID 10524328

IUPACmethyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate
SMILESCCOc1ccc2c(c1)C(=O)c1ccc(/C(=N/CCN)OC)cc1S2(=O)=O
InChIInChI=1S/C19H20N2O5S/c1-3-26-13-5-7-16-15(11-13)18(22)14-6-4-12(10-17(14)27(16,23)24)19(25-2)21-9-8-20/h4-7,10-11H,3,8-9,20H2,1-2H3/b21-19-
InChIKeyCXMQAEWNERGHAD-VZCXRCSSSA-N
MW388.45 g/mol
LogP1.81
Rot. Bonds5

About methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate

methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate (PubChem CID 10524328) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate.

Molecular Properties

Compound Namemethyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate
PubChem CID10524328
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate
SMILESCCOc1ccc2c(c1)C(=O)c1ccc(/C(=N/CCN)OC)cc1S2(=O)=O
InChIInChI=1S/C19H20N2O5S/c1-3-26-13-5-7-16-15(11-13)18(22)14-6-4-12(10-17(14)27(16,23)24)19(25-2)21-9-8-20/h4-7,10-11H,3,8-9,20H2,1-2H3/b21-19-
InChIKeyCXMQAEWNERGHAD-VZCXRCSSSA-N
XLogP1.81
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(4,5-dihydro-1H-imidazol-2-yl)-2-ethoxy-10,10-dioxothioxanthen-9-one
CID 10808175
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
methyl 2-(7-ethoxy-9-oxofluoren-2-yl)oxyacetate
CID 740385
(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
CID 67164379
2-(dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate chloride
CID 53351147
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate?
The IUPAC name of methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate (CID 10524328) is methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate.
What is the SMILES notation for methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate?
The canonical SMILES for methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate is CCOc1ccc2c(c1)C(=O)c1ccc(/C(=N/CCN)OC)cc1S2(=O)=O.
What is the InChIKey of methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate?
The InChIKey is CXMQAEWNERGHAD-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-26-13-5-7-16-15(11-13)18(22)14-6-4-12(10-17(14)27(16,23)24)19(25-2)21-9-8-20/h4-7,10-11H,3,8-9,20H2,1-2H3/b21-19-.
What are the key properties of methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate?
methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate has a molecular weight of 388.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-aminoethyl)-7-ethoxy-9,10,10-trioxothioxanthene-3-carboximidate is sourced from PubChem (CID 10524328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).