[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C27H22BrNO4S — CID 2381950

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H22BrNO4S/c28-27-23-9-5-4-8-20(23)10-15-24(27)34-18-26(31)33-17-25(30)29-21-11-13-22(14-12-21)32-16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,30)
InChIKeyXXGXFRMBTMUPGX-UHFFFAOYSA-N
MW536.45 g/mol
LogP6.46
Rot. Bonds9

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2381950) has the molecular formula C27H22BrNO4S and a molecular weight of 536.45 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2381950
Molecular FormulaC27H22BrNO4S
Molecular Weight536.45 g/mol
Exact Mass535.05
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H22BrNO4S/c28-27-23-9-5-4-8-20(23)10-15-24(27)34-18-26(31)33-17-25(30)29-21-11-13-22(14-12-21)32-16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,30)
InChIKeyXXGXFRMBTMUPGX-UHFFFAOYSA-N
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2381950) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is XXGXFRMBTMUPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO4S/c28-27-23-9-5-4-8-20(23)10-15-24(27)34-18-26(31)33-17-25(30)29-21-11-13-22(14-12-21)32-16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,30).
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 536.45 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).