[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C21H17BrN2O6S — CID 2359323

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C21H17BrN2O6S/c1-29-17-8-7-14(24(27)28)10-16(17)23-19(25)11-30-20(26)12-31-18-9-6-13-4-2-3-5-15(13)21(18)22/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyLRYMRMHZYAQASR-UHFFFAOYSA-N
MW505.35 g/mol
LogP4.79
Rot. Bonds8

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2359323) has the molecular formula C21H17BrN2O6S and a molecular weight of 505.35 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2359323
Molecular FormulaC21H17BrN2O6S
Molecular Weight505.35 g/mol
Exact Mass504.00
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C21H17BrN2O6S/c1-29-17-8-7-14(24(27)28)10-16(17)23-19(25)11-30-20(26)12-31-18-9-6-13-4-2-3-5-15(13)21(18)22/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyLRYMRMHZYAQASR-UHFFFAOYSA-N
XLogP4.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2359323) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is LRYMRMHZYAQASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O6S/c1-29-17-8-7-14(24(27)28)10-16(17)23-19(25)11-30-20(26)12-31-18-9-6-13-4-2-3-5-15(13)21(18)22/h2-10H,11-12H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 505.35 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2359323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).