[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C23H17NO6S — CID 4854474

IUPAC[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H17NO6S/c1-14-6-9-16(10-7-14)24-21(25)13-30-23(27)15-8-11-18-20(12-15)31(28,29)19-5-3-2-4-17(19)22(18)26/h2-12H,13H2,1H3,(H,24,25)
InChIKeyIHTYMGABGWYEHG-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.17
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4854474) has the molecular formula C23H17NO6S and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4854474
Molecular FormulaC23H17NO6S
Molecular Weight435.46 g/mol
Exact Mass435.08
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H17NO6S/c1-14-6-9-16(10-7-14)24-21(25)13-30-23(27)15-8-11-18-20(12-15)31(28,29)19-5-3-2-4-17(19)22(18)26/h2-12H,13H2,1H3,(H,24,25)
InChIKeyIHTYMGABGWYEHG-UHFFFAOYSA-N
XLogP3.17
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4854474) is [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is IHTYMGABGWYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6S/c1-14-6-9-16(10-7-14)24-21(25)13-30-23(27)15-8-11-18-20(12-15)31(28,29)19-5-3-2-4-17(19)22(18)26/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4854474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).