(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione

C27H14N2O3S — CID 171441390

IUPAC(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione
SMILESO=C1/C(=C\c2cc3c4c(c2)Sc2ccccc2N4c2ccccc2O3)C(=O)c2cnccc21
InChIInChI=1S/C27H14N2O3S/c30-26-16-9-10-28-14-18(16)27(31)17(26)11-15-12-22-25-24(13-15)33-23-8-4-2-6-20(23)29(25)19-5-1-3-7-21(19)32-22/h1-14H/b17-11+
InChIKeyPVOVFSBPDXPKFG-GZTJUZNOSA-N
MW446.49 g/mol
LogP6.58
Rot. Bonds1

About (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione

(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione (PubChem CID 171441390) has the molecular formula C27H14N2O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione.

Molecular Properties

Compound Name(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione
PubChem CID171441390
Molecular FormulaC27H14N2O3S
Molecular Weight446.49 g/mol
Exact Mass446.07
IUPAC Name(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione
SMILESO=C1/C(=C\c2cc3c4c(c2)Sc2ccccc2N4c2ccccc2O3)C(=O)c2cnccc21
InChIInChI=1S/C27H14N2O3S/c30-26-16-9-10-28-14-18(16)27(31)17(26)11-15-12-22-25-24(13-15)33-23-8-4-2-6-20(23)29(25)19-5-1-3-7-21(19)32-22/h1-14H/b17-11+
InChIKeyPVOVFSBPDXPKFG-GZTJUZNOSA-N
XLogP6.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione?
The IUPAC name of (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione (CID 171441390) is (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione.
What is the SMILES notation for (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione?
The canonical SMILES for (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione is O=C1/C(=C\c2cc3c4c(c2)Sc2ccccc2N4c2ccccc2O3)C(=O)c2cnccc21.
What is the InChIKey of (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione?
The InChIKey is PVOVFSBPDXPKFG-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H14N2O3S/c30-26-16-9-10-28-14-18(16)27(31)17(26)11-15-12-22-25-24(13-15)33-23-8-4-2-6-20(23)29(25)19-5-1-3-7-21(19)32-22/h1-14H/b17-11+.
What are the key properties of (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione?
(6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione has a molecular weight of 446.49 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-ylmethylidene)cyclopenta[c]pyridine-5,7-dione is sourced from PubChem (CID 171441390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).