14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

C14H7NO3S — CID 4527325

IUPAC14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESO=C1c2ccccc2C2=NS(=O)(=O)c3cccc1c32
InChIInChI=1S/C14H7NO3S/c16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)19(17,18)15-13/h1-7H
InChIKeyDLUYDZAUXWDTNY-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.77
Rot. Bonds

About 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (PubChem CID 4527325) has the molecular formula C14H7NO3S and a molecular weight of 269.28 g/mol. Its IUPAC name is 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
PubChem CID4527325
Molecular FormulaC14H7NO3S
Molecular Weight269.28 g/mol
Exact Mass269.01
IUPAC Name14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESO=C1c2ccccc2C2=NS(=O)(=O)c3cccc1c32
InChIInChI=1S/C14H7NO3S/c16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)19(17,18)15-13/h1-7H
InChIKeyDLUYDZAUXWDTNY-UHFFFAOYSA-N
XLogP1.77
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The IUPAC name of 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (CID 4527325) is 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The canonical SMILES for 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is O=C1c2ccccc2C2=NS(=O)(=O)c3cccc1c32.
What is the InChIKey of 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The InChIKey is DLUYDZAUXWDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3S/c16-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)19(17,18)15-13/h1-7H.
What are the key properties of 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one has a molecular weight of 269.28 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dioxo-14λ6-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 4527325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).