9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H20N4OS2 — CID 3771003

IUPAC9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1nc2n(n1)C(c1cccs1)C1=C(N2)c2ccccc2OC1c1ccc(C)cc1
InChIInChI=1S/C24H20N4OS2/c1-14-9-11-15(12-10-14)22-19-20(16-6-3-4-7-17(16)29-22)25-23-26-24(30-2)27-28(23)21(19)18-8-5-13-31-18/h3-13,21-22H,1-2H3,(H,25,26,27)
InChIKeyMJSKBPDWCJQFAD-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.93
Rot. Bonds3

About 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3771003) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3771003
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCSc1nc2n(n1)C(c1cccs1)C1=C(N2)c2ccccc2OC1c1ccc(C)cc1
InChIInChI=1S/C24H20N4OS2/c1-14-9-11-15(12-10-14)22-19-20(16-6-3-4-7-17(16)29-22)25-23-26-24(30-2)27-28(23)21(19)18-8-5-13-31-18/h3-13,21-22H,1-2H3,(H,25,26,27)
InChIKeyMJSKBPDWCJQFAD-UHFFFAOYSA-N
XLogP5.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3771003) is 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CSc1nc2n(n1)C(c1cccs1)C1=C(N2)c2ccccc2OC1c1ccc(C)cc1.
What is the InChIKey of 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is MJSKBPDWCJQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-14-9-11-15(12-10-14)22-19-20(16-6-3-4-7-17(16)29-22)25-23-26-24(30-2)27-28(23)21(19)18-8-5-13-31-18/h3-13,21-22H,1-2H3,(H,25,26,27).
What are the key properties of 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 444.59 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-14-methylsulfanyl-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).