15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C20H18ClNS — CID 164939692

IUPAC15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)Cc1ccc2cc3sc4c(Cl)nccc4c3cc2c1
InChIInChI=1S/C20H18ClNS/c1-20(2,3)11-12-4-5-13-10-17-16(9-14(13)8-12)15-6-7-22-19(21)18(15)23-17/h4-10H,11H2,1-3H3
InChIKeyKIGIEVCCUOKLCV-UHFFFAOYSA-N
MW339.89 g/mol
LogP6.84
Rot. Bonds1

About 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 164939692) has the molecular formula C20H18ClNS and a molecular weight of 339.89 g/mol. Its IUPAC name is 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID164939692
Molecular FormulaC20H18ClNS
Molecular Weight339.89 g/mol
Exact Mass339.08
IUPAC Name15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)Cc1ccc2cc3sc4c(Cl)nccc4c3cc2c1
InChIInChI=1S/C20H18ClNS/c1-20(2,3)11-12-4-5-13-10-17-16(9-14(13)8-12)15-6-7-22-19(21)18(15)23-17/h4-10H,11H2,1-3H3
InChIKeyKIGIEVCCUOKLCV-UHFFFAOYSA-N
XLogP6.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 164939692) is 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is CC(C)(C)Cc1ccc2cc3sc4c(Cl)nccc4c3cc2c1.
What is the InChIKey of 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is KIGIEVCCUOKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNS/c1-20(2,3)11-12-4-5-13-10-17-16(9-14(13)8-12)15-6-7-22-19(21)18(15)23-17/h4-10H,11H2,1-3H3.
What are the key properties of 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 339.89 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 164939692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).