N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide

C22H24N2O5S — CID 2551511

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24N2O5S/c1-5-24(13-19(25)23-22(2,3)4)21(27)14-10-11-16-18(12-14)30(28,29)17-9-7-6-8-15(17)20(16)26/h6-12H,5,13H2,1-4H3,(H,23,25)
InChIKeyITKGMHKZFFEQFN-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.44
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2551511) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2551511
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24N2O5S/c1-5-24(13-19(25)23-22(2,3)4)21(27)14-10-11-16-18(12-14)30(28,29)17-9-7-6-8-15(17)20(16)26/h6-12H,5,13H2,1-4H3,(H,23,25)
InChIKeyITKGMHKZFFEQFN-UHFFFAOYSA-N
XLogP2.44
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 2551511) is N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide is CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is ITKGMHKZFFEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-24(13-19(25)23-22(2,3)4)21(27)14-10-11-16-18(12-14)30(28,29)17-9-7-6-8-15(17)20(16)26/h6-12H,5,13H2,1-4H3,(H,23,25).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2551511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).