N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide

C16H16N2O4S2 — CID 170851395

IUPACN-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide
SMILESCNC(=O)CSC1=C(SCC(=O)NC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O4S2/c1-17-11(19)7-23-15-13(21)9-5-3-4-6-10(9)14(22)16(15)24-8-12(20)18-2/h3-6H,7-8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZBELUYNEPYSASQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.24
Rot. Bonds6

About N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide

N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide (PubChem CID 170851395) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide
PubChem CID170851395
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC NameN-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide
SMILESCNC(=O)CSC1=C(SCC(=O)NC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O4S2/c1-17-11(19)7-23-15-13(21)9-5-3-4-6-10(9)14(22)16(15)24-8-12(20)18-2/h3-6H,7-8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZBELUYNEPYSASQ-UHFFFAOYSA-N
XLogP1.24
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
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 N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide?
The IUPAC name of N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide (CID 170851395) is N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide.
What is the SMILES notation for N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide?
The canonical SMILES for N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide is CNC(=O)CSC1=C(SCC(=O)NC)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide?
The InChIKey is ZBELUYNEPYSASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-17-11(19)7-23-15-13(21)9-5-3-4-6-10(9)14(22)16(15)24-8-12(20)18-2/h3-6H,7-8H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide?
N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide has a molecular weight of 364.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylacetamide is sourced from PubChem (CID 170851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).