[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C29H20N2O8S — CID 98408077

IUPAC[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H20N2O8S/c1-17-11-14-22(23(15-17)31(35)36)30-28(33)27(18-7-3-2-4-8-18)39-29(34)19-12-13-21-25(16-19)40(37,38)24-10-6-5-9-20(24)26(21)32/h2-16,27H,1H3,(H,30,33)/t27-/m1/s1
InChIKeyNAOOEFOSJRYDDQ-HHHXNRCGSA-N
MW556.55 g/mol
LogP4.82
Rot. Bonds6

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 98408077) has the molecular formula C29H20N2O8S and a molecular weight of 556.55 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID98408077
Molecular FormulaC29H20N2O8S
Molecular Weight556.55 g/mol
Exact Mass556.09
IUPAC Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H20N2O8S/c1-17-11-14-22(23(15-17)31(35)36)30-28(33)27(18-7-3-2-4-8-18)39-29(34)19-12-13-21-25(16-19)40(37,38)24-10-6-5-9-20(24)26(21)32/h2-16,27H,1H3,(H,30,33)/t27-/m1/s1
InChIKeyNAOOEFOSJRYDDQ-HHHXNRCGSA-N
XLogP4.82
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
N-(4-methoxy-2-nitrophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 16740302
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23735800
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 98408077) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is NAOOEFOSJRYDDQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H20N2O8S/c1-17-11-14-22(23(15-17)31(35)36)30-28(33)27(18-7-3-2-4-8-18)39-29(34)19-12-13-21-25(16-19)40(37,38)24-10-6-5-9-20(24)26(21)32/h2-16,27H,1H3,(H,30,33)/t27-/m1/s1.
What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 98408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).