[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C20H20N2O6S — CID 7953230

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C20H20N2O6S/c1-13(28-19(23)11-6-14-4-8-16(29-3)9-5-14)20(24)21-17-10-7-15(22(25)26)12-18(17)27-2/h4-13H,1-3H3,(H,21,24)/b11-6+/t13-/m1/s1
InChIKeySQFQEPAZJSIINU-ASJRZHAZSA-N
MW416.46 g/mol
LogP3.91
Rot. Bonds8

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953230) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953230
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C20H20N2O6S/c1-13(28-19(23)11-6-14-4-8-16(29-3)9-5-14)20(24)21-17-10-7-15(22(25)26)12-18(17)27-2/h4-13H,1-3H3,(H,21,24)/b11-6+/t13-/m1/s1
InChIKeySQFQEPAZJSIINU-ASJRZHAZSA-N
XLogP3.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42963155
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 6258795
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 5052866
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953230) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(SC)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is SQFQEPAZJSIINU-ASJRZHAZSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-13(28-19(23)11-6-14-4-8-16(29-3)9-5-14)20(24)21-17-10-7-15(22(25)26)12-18(17)27-2/h4-13H,1-3H3,(H,21,24)/b11-6+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 416.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).