8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C20H18N4S — CID 126760152

IUPAC8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3cccs3)C2C1C
InChIInChI=1S/C20H18N4S/c1-3-14-13(2)20-23(16-8-5-4-7-15(14)16)18-19(22-11-10-21-18)24(20)17-9-6-12-25-17/h3-14,20H,1H2,2H3
InChIKeyJANVCBRZRDUWDE-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.07
Rot. Bonds2

About 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 126760152) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID126760152
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3cccs3)C2C1C
InChIInChI=1S/C20H18N4S/c1-3-14-13(2)20-23(16-8-5-4-7-15(14)16)18-19(22-11-10-21-18)24(20)17-9-6-12-25-17/h3-14,20H,1H2,2H3
InChIKeyJANVCBRZRDUWDE-UHFFFAOYSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 126760152) is 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1c2ccccc2N2c3nccnc3N(c3cccs3)C2C1C.
What is the InChIKey of 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is JANVCBRZRDUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-3-14-13(2)20-23(16-8-5-4-7-15(14)16)18-19(22-11-10-21-18)24(20)17-9-6-12-25-17/h3-14,20H,1H2,2H3.
What are the key properties of 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 346.46 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 126760152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).