ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate

C17H19NO4S — CID 16727934

IUPACethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=C(NC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO4S/c1-4-22-13(19)9-23-17-14(18-10(2)3)15(20)11-7-5-6-8-12(11)16(17)21/h5-8,10,18H,4,9H2,1-3H3
InChIKeyNNVZADXNJPLYOE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.57
Rot. Bonds6

About ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate

ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate (PubChem CID 16727934) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate
PubChem CID16727934
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=C(NC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO4S/c1-4-22-13(19)9-23-17-14(18-10(2)3)15(20)11-7-5-6-8-12(11)16(17)21/h5-8,10,18H,4,9H2,1-3H3
InChIKeyNNVZADXNJPLYOE-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate (CID 16727934) is ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate is CCOC(=O)CSC1=C(NC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate?
The InChIKey is NNVZADXNJPLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-22-13(19)9-23-17-14(18-10(2)3)15(20)11-7-5-6-8-12(11)16(17)21/h5-8,10,18H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate?
ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate has a molecular weight of 333.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 16727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).