ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate

C20H17NO4S — CID 16727931

IUPACethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate
SMILESCCOC(=O)CSC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO4S/c1-2-25-16(22)12-26-20-17(21-13-8-4-3-5-9-13)18(23)14-10-6-7-11-15(14)19(20)24/h3-11,21H,2,12H2,1H3
InChIKeyXIVOFORJYLWKQI-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate

ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate (PubChem CID 16727931) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate
PubChem CID16727931
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Nameethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate
SMILESCCOC(=O)CSC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO4S/c1-2-25-16(22)12-26-20-17(21-13-8-4-3-5-9-13)18(23)14-10-6-7-11-15(14)19(20)24/h3-11,21H,2,12H2,1H3
InChIKeyXIVOFORJYLWKQI-UHFFFAOYSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate (CID 16727931) is ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate is CCOC(=O)CSC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate?
The InChIKey is XIVOFORJYLWKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-2-25-16(22)12-26-20-17(21-13-8-4-3-5-9-13)18(23)14-10-6-7-11-15(14)19(20)24/h3-11,21H,2,12H2,1H3.
What are the key properties of ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate?
ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate has a molecular weight of 367.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 16727931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).