4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide

C15H17N3O4S — CID 20505050

IUPAC4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide
SMILESCC(C)n1nc(C(=O)NCCS)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C15H17N3O4S/c1-8(2)18-10-6-12-11(21-7-22-12)5-9(10)14(19)13(17-18)15(20)16-3-4-23/h5-6,8,23H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyWZDIOVAZWUYWFZ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.37
Rot. Bonds4

About 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide

4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide (PubChem CID 20505050) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide
PubChem CID20505050
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide
SMILESCC(C)n1nc(C(=O)NCCS)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C15H17N3O4S/c1-8(2)18-10-6-12-11(21-7-22-12)5-9(10)14(19)13(17-18)15(20)16-3-4-23/h5-6,8,23H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyWZDIOVAZWUYWFZ-UHFFFAOYSA-N
XLogP1.37
TPSA82.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide?
The IUPAC name of 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide (CID 20505050) is 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide.
What is the SMILES notation for 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide?
The canonical SMILES for 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide is CC(C)n1nc(C(=O)NCCS)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide?
The InChIKey is WZDIOVAZWUYWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-8(2)18-10-6-12-11(21-7-22-12)5-9(10)14(19)13(17-18)15(20)16-3-4-23/h5-6,8,23H,3-4,7H2,1-2H3,(H,16,20).
What are the key properties of 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide?
4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide is sourced from PubChem (CID 20505050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).