4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene

C19H17NOS2 — CID 10640837

IUPAC4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene
SMILESc1cc2cc(c1)CSCc1cc(no1)-c1ccc(cc1)CSC2
InChIInChI=1S/C19H17NOS2/c1-2-15-8-16(3-1)12-23-13-18-9-19(20-21-18)17-6-4-14(5-7-17)10-22-11-15/h1-9H,10-13H2
InChIKeyFSKLHCAMIPFHTJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.52
Rot. Bonds

About 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene

4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene (PubChem CID 10640837) has the molecular formula C19H17NOS2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene.

Molecular Properties

Compound Name4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene
PubChem CID10640837
Molecular FormulaC19H17NOS2
Molecular Weight339.48 g/mol
Exact Mass339.08
IUPAC Name4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene
SMILESc1cc2cc(c1)CSCc1cc(no1)-c1ccc(cc1)CSC2
InChIInChI=1S/C19H17NOS2/c1-2-15-8-16(3-1)12-23-13-18-9-19(20-21-18)17-6-4-14(5-7-17)10-22-11-15/h1-9H,10-13H2
InChIKeyFSKLHCAMIPFHTJ-UHFFFAOYSA-N
XLogP5.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene?
The IUPAC name of 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene (CID 10640837) is 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene.
What is the SMILES notation for 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene?
The canonical SMILES for 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene is c1cc2cc(c1)CSCc1cc(no1)-c1ccc(cc1)CSC2.
What is the InChIKey of 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene?
The InChIKey is FSKLHCAMIPFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-2-15-8-16(3-1)12-23-13-18-9-19(20-21-18)17-6-4-14(5-7-17)10-22-11-15/h1-9H,10-13H2.
What are the key properties of 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene?
4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene has a molecular weight of 339.48 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-7,15-dithia-3-azatetracyclo[15.2.2.12,5.19,13]tricosa-1(20),2,5(23),9,11,13(22),17(21),18-octaene is sourced from PubChem (CID 10640837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).