3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one

C18H13NO4S — CID 135015734

IUPAC3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one
SMILESO=c1ccc2c3c(ccc2o1)N1C(Cc2ccccc2S1(=O)=O)C3
InChIInChI=1S/C18H13NO4S/c20-18-8-5-13-14-10-12-9-11-3-1-2-4-17(11)24(21,22)19(12)15(14)6-7-16(13)23-18/h1-8,12H,9-10H2
InChIKeyJFULUZPUPAEXOT-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.47
Rot. Bonds

About 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one

3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one (PubChem CID 135015734) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one.

Molecular Properties

Compound Name3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one
PubChem CID135015734
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one
SMILESO=c1ccc2c3c(ccc2o1)N1C(Cc2ccccc2S1(=O)=O)C3
InChIInChI=1S/C18H13NO4S/c20-18-8-5-13-14-10-12-9-11-3-1-2-4-17(11)24(21,22)19(12)15(14)6-7-16(13)23-18/h1-8,12H,9-10H2
InChIKeyJFULUZPUPAEXOT-UHFFFAOYSA-N
XLogP2.47
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one?
The IUPAC name of 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one (CID 135015734) is 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one.
What is the SMILES notation for 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one?
The canonical SMILES for 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one is O=c1ccc2c3c(ccc2o1)N1C(Cc2ccccc2S1(=O)=O)C3.
What is the InChIKey of 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one?
The InChIKey is JFULUZPUPAEXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-18-8-5-13-14-10-12-9-11-3-1-2-4-17(11)24(21,22)19(12)15(14)6-7-16(13)23-18/h1-8,12H,9-10H2.
What are the key properties of 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one?
3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one has a molecular weight of 339.37 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-18-oxa-3λ6-thia-2-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),4,6,8,14(19),15,20-heptaen-17-one is sourced from PubChem (CID 135015734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).