6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C18H9ClN4S2 — CID 990727

IUPAC6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1nnnc2c1sc1nc(-c3cccs3)cc(-c3ccccc3)c12
InChIInChI=1S/C18H9ClN4S2/c19-17-16-15(21-23-22-17)14-11(10-5-2-1-3-6-10)9-12(20-18(14)25-16)13-7-4-8-24-13/h1-9H
InChIKeyYVDTWUXHEGEXIS-UHFFFAOYSA-N
MW380.89 g/mol
LogP5.68
Rot. Bonds2

About 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 990727) has the molecular formula C18H9ClN4S2 and a molecular weight of 380.89 g/mol. Its IUPAC name is 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID990727
Molecular FormulaC18H9ClN4S2
Molecular Weight380.89 g/mol
Exact Mass380.00
IUPAC Name6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1nnnc2c1sc1nc(-c3cccs3)cc(-c3ccccc3)c12
InChIInChI=1S/C18H9ClN4S2/c19-17-16-15(21-23-22-17)14-11(10-5-2-1-3-6-10)9-12(20-18(14)25-16)13-7-4-8-24-13/h1-9H
InChIKeyYVDTWUXHEGEXIS-UHFFFAOYSA-N
XLogP5.68
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 990727) is 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Clc1nnnc2c1sc1nc(-c3cccs3)cc(-c3ccccc3)c12.
What is the InChIKey of 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YVDTWUXHEGEXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClN4S2/c19-17-16-15(21-23-22-17)14-11(10-5-2-1-3-6-10)9-12(20-18(14)25-16)13-7-4-8-24-13/h1-9H.
What are the key properties of 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 380.89 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-13-phenyl-11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 990727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).