1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide

C18H15NO3S — CID 626653

IUPAC1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide
SMILESCCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO3S/c1-3-23-17-13(18(22)19-2)9-8-12-14(17)16(21)11-7-5-4-6-10(11)15(12)20/h4-9H,3H2,1-2H3,(H,19,22)
InChIKeySLCLFCFWDHBVAX-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.93
Rot. Bonds3

About 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide

1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide (PubChem CID 626653) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide
PubChem CID626653
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide
SMILESCCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO3S/c1-3-23-17-13(18(22)19-2)9-8-12-14(17)16(21)11-7-5-4-6-10(11)15(12)20/h4-9H,3H2,1-2H3,(H,19,22)
InChIKeySLCLFCFWDHBVAX-UHFFFAOYSA-N
XLogP2.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide (CID 626653) is 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide is CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is SLCLFCFWDHBVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-3-23-17-13(18(22)19-2)9-8-12-14(17)16(21)11-7-5-4-6-10(11)15(12)20/h4-9H,3H2,1-2H3,(H,19,22).
What are the key properties of 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide?
1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 626653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).