14-methylsulfanyl-9-phenyl-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

C23H18N4OS2 — CID 3738947

About 14-methylsulfanyl-9-phenyl-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

14-methylsulfanyl-9-phenyl-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 3738947) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 14-methylsulfanyl-9-phenyl-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 Name: 14-methylsulfanyl-9-phenyl-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: 3738947
• Molecular Formula: C23H18N4OS2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.09
• IUPAC Name: 14-methylsulfanyl-9-phenyl-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
• SMILES: CSc1nc2n(n1)C(c1cccs1)C1=C(N2)c2ccccc2OC1c1ccccc1
• InChI: InChI=1S/C23H18N4OS2/c1-29-23-25-22-24-19-15-10-5-6-11-16(15)28-21(14-8-3-2-4-9-14)18(19)20(27(22)26-23)17-12-7-13-30-17/h2-13,20-21H,1H3,(H,24,25,26)
• InChIKey: SPDSPJFXXCHCNO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-methylsulfanyl-9-phenyl-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 14-methylsulfanyl-9-phenyl-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 3738947) is 14-methylsulfanyl-9-phenyl-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 14-methylsulfanyl-9-phenyl-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 14-methylsulfanyl-9-phenyl-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)c2ccccc2OC1c1ccccc1.

What is the InChIKey of 14-methylsulfanyl-9-phenyl-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 SPDSPJFXXCHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-29-23-25-22-24-19-15-10-5-6-11-16(15)28-21(14-8-3-2-4-9-14)18(19)20(27(22)26-23)17-12-7-13-30-17/h2-13,20-21H,1H3,(H,24,25,26).

What are the key properties of 14-methylsulfanyl-9-phenyl-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?

14-methylsulfanyl-9-phenyl-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 430.56 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methylsulfanyl-9-phenyl-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 3738947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).