12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione

C24H20N4O3S — CID 156905738

IUPAC12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
SMILESCN(C)c1ccc(C2c3c(n4c(nc3=O)CCS4)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C24H20N4O3S/c1-27(2)14-9-7-13(8-10-14)18-19-21(15-5-3-4-6-16(15)31-24(19)30)26-22-20(18)23(29)25-17-11-12-32-28(17)22/h3-10,18,26H,11-12H2,1-2H3
InChIKeyUORWJOWIUUGXTQ-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.71
Rot. Bonds2

About 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione

12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione (PubChem CID 156905738) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione.

Molecular Properties

Compound Name12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
PubChem CID156905738
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
SMILESCN(C)c1ccc(C2c3c(n4c(nc3=O)CCS4)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C24H20N4O3S/c1-27(2)14-9-7-13(8-10-14)18-19-21(15-5-3-4-6-16(15)31-24(19)30)26-22-20(18)23(29)25-17-11-12-32-28(17)22/h3-10,18,26H,11-12H2,1-2H3
InChIKeyUORWJOWIUUGXTQ-UHFFFAOYSA-N
XLogP3.71
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The IUPAC name of 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione (CID 156905738) is 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione.
What is the SMILES notation for 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The canonical SMILES for 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione is CN(C)c1ccc(C2c3c(n4c(nc3=O)CCS4)Nc3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
The InChIKey is UORWJOWIUUGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-27(2)14-9-7-13(8-10-14)18-19-21(15-5-3-4-6-16(15)31-24(19)30)26-22-20(18)23(29)25-17-11-12-32-28(17)22/h3-10,18,26H,11-12H2,1-2H3.
What are the key properties of 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione?
12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione has a molecular weight of 444.52 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(dimethylamino)phenyl]-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione is sourced from PubChem (CID 156905738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).