12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene

C20H15NS — CID 627217

IUPAC12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESc1csc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C20H15NS/c1-2-6-14-13(5-1)10-11-17-19(14)15-7-3-8-16(15)20(21-17)18-9-4-12-22-18/h1-2,4-6,9-12H,3,7-8H2
InChIKeyYXIMPXPABJHMMS-UHFFFAOYSA-N
MW301.41 g/mol
LogP5.61
Rot. Bonds1

About 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene

12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (PubChem CID 627217) has the molecular formula C20H15NS and a molecular weight of 301.41 g/mol. Its IUPAC name is 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.

Molecular Properties

Compound Name12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
PubChem CID627217
Molecular FormulaC20H15NS
Molecular Weight301.41 g/mol
Exact Mass301.09
IUPAC Name12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESc1csc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C20H15NS/c1-2-6-14-13(5-1)10-11-17-19(14)15-7-3-8-16(15)20(21-17)18-9-4-12-22-18/h1-2,4-6,9-12H,3,7-8H2
InChIKeyYXIMPXPABJHMMS-UHFFFAOYSA-N
XLogP5.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The IUPAC name of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (CID 627217) is 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.
What is the SMILES notation for 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The canonical SMILES for 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is c1csc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1.
What is the InChIKey of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The InChIKey is YXIMPXPABJHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NS/c1-2-6-14-13(5-1)10-11-17-19(14)15-7-3-8-16(15)20(21-17)18-9-4-12-22-18/h1-2,4-6,9-12H,3,7-8H2.
What are the key properties of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene has a molecular weight of 301.41 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is sourced from PubChem (CID 627217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).