[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate

C21H23N3O7S — CID 4153573

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(CCNC(=O)CSCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-18-8-2-15(3-9-18)10-11-22-20(26)13-32-14-21(27)31-12-19(25)23-16-4-6-17(7-5-16)24(28)29/h2-9H,10-14H2,1H3,(H,22,26)(H,23,25)
InChIKeyFMCHCSJHSYAVAG-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.18
Rot. Bonds12

About [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate

[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 4153573) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate
PubChem CID4153573
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCOc1ccc(CCNC(=O)CSCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-18-8-2-15(3-9-18)10-11-22-20(26)13-32-14-21(27)31-12-19(25)23-16-4-6-17(7-5-16)24(28)29/h2-9H,10-14H2,1H3,(H,22,26)(H,23,25)
InChIKeyFMCHCSJHSYAVAG-UHFFFAOYSA-N
XLogP2.18
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773410
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608709
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
2-(4-methoxyphenyl)ethyl 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429524
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate (CID 4153573) is [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate is COc1ccc(CCNC(=O)CSCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is FMCHCSJHSYAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-18-8-2-15(3-9-18)10-11-22-20(26)13-32-14-21(27)31-12-19(25)23-16-4-6-17(7-5-16)24(28)29/h2-9H,10-14H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate?
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 461.50 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4153573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).