12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane

C20H29NS — CID 24869481

IUPAC12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane
SMILESc1csc(C2NC3CCC4CCCCC4C3C3CCCC23)c1
InChIInChI=1S/C20H29NS/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/h4,9,12-17,19-21H,1-3,5-8,10-11H2
InChIKeyPSEWDVNIYACYOC-UHFFFAOYSA-N
MW315.53 g/mol
LogP5.39
Rot. Bonds1

About 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane

12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane (PubChem CID 24869481) has the molecular formula C20H29NS and a molecular weight of 315.53 g/mol. Its IUPAC name is 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane.

Molecular Properties

Compound Name12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane
PubChem CID24869481
Molecular FormulaC20H29NS
Molecular Weight315.53 g/mol
Exact Mass315.20
IUPAC Name12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane
SMILESc1csc(C2NC3CCC4CCCCC4C3C3CCCC23)c1
InChIInChI=1S/C20H29NS/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/h4,9,12-17,19-21H,1-3,5-8,10-11H2
InChIKeyPSEWDVNIYACYOC-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]heptadecane?
The IUPAC name of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane (CID 24869481) is 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane.
What is the SMILES notation for 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane?
The canonical SMILES for 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane is c1csc(C2NC3CCC4CCCCC4C3C3CCCC23)c1.
What is the InChIKey of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane?
The InChIKey is PSEWDVNIYACYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS/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/h4,9,12-17,19-21H,1-3,5-8,10-11H2.
What are the key properties of 12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane?
12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane has a molecular weight of 315.53 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 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]heptadecane is sourced from PubChem (CID 24869481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).