5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one

C25H19N7O4S — CID 71042061

IUPAC5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2nn13
InChIInChI=1S/C25H19N7O4S/c1-36-25-21-9-17(13-29-25)20-5-6-23-27-14-22(32(23)30-20)18-7-15(10-26-12-18)11-28-24(33)16-3-2-4-19(8-16)37(34,35)31-21/h2-10,12-14,31H,11H2,1H3,(H,28,33)
InChIKeyMPTYSFBAWGHTBK-UHFFFAOYSA-N
MW513.54 g/mol
LogP2.91
Rot. Bonds1

About 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one

5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one (PubChem CID 71042061) has the molecular formula C25H19N7O4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one.

Molecular Properties

Compound Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
PubChem CID71042061
Molecular FormulaC25H19N7O4S
Molecular Weight513.54 g/mol
Exact Mass513.12
IUPAC Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2nn13
InChIInChI=1S/C25H19N7O4S/c1-36-25-21-9-17(13-29-25)20-5-6-23-27-14-22(32(23)30-20)18-7-15(10-26-12-18)11-28-24(33)16-3-2-4-19(8-16)37(34,35)31-21/h2-10,12-14,31H,11H2,1H3,(H,28,33)
InChIKeyMPTYSFBAWGHTBK-UHFFFAOYSA-N
XLogP2.91
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one (CID 71042061) is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one.
What is the SMILES notation for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The canonical SMILES for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2nn13.
What is the InChIKey of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The InChIKey is MPTYSFBAWGHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O4S/c1-36-25-21-9-17(13-29-25)20-5-6-23-27-14-22(32(23)30-20)18-7-15(10-26-12-18)11-28-24(33)16-3-2-4-19(8-16)37(34,35)31-21/h2-10,12-14,31H,11H2,1H3,(H,28,33).
What are the key properties of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one has a molecular weight of 513.54 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,28,29-heptazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one is sourced from PubChem (CID 71042061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).