15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one

C16H8N4O2S — CID 122363931

IUPAC15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one
SMILESO=c1cc2sc3nnc(-c4ccco4)n3nc-2c2ccccc12
InChIInChI=1S/C16H8N4O2S/c21-11-8-13-14(10-5-2-1-4-9(10)11)19-20-15(12-6-3-7-22-12)17-18-16(20)23-13/h1-8H
InChIKeyXEKTZDNSIUBDRO-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.06
Rot. Bonds1

About 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one

15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one (PubChem CID 122363931) has the molecular formula C16H8N4O2S and a molecular weight of 320.33 g/mol. Its IUPAC name is 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one.

Molecular Properties

Compound Name15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one
PubChem CID122363931
Molecular FormulaC16H8N4O2S
Molecular Weight320.33 g/mol
Exact Mass320.04
IUPAC Name15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one
SMILESO=c1cc2sc3nnc(-c4ccco4)n3nc-2c2ccccc12
InChIInChI=1S/C16H8N4O2S/c21-11-8-13-14(10-5-2-1-4-9(10)11)19-20-15(12-6-3-7-22-12)17-18-16(20)23-13/h1-8H
InChIKeyXEKTZDNSIUBDRO-UHFFFAOYSA-N
XLogP3.06
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one?
The IUPAC name of 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one (CID 122363931) is 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one.
What is the SMILES notation for 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one?
The canonical SMILES for 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one is O=c1cc2sc3nnc(-c4ccco4)n3nc-2c2ccccc12.
What is the InChIKey of 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one?
The InChIKey is XEKTZDNSIUBDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O2S/c21-11-8-13-14(10-5-2-1-4-9(10)11)19-20-15(12-6-3-7-22-12)17-18-16(20)23-13/h1-8H.
What are the key properties of 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one?
15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one has a molecular weight of 320.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(furan-2-yl)-11-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,9,12,14-heptaen-8-one is sourced from PubChem (CID 122363931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).