7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H15ClN4S — CID 14851906

IUPAC7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H15ClN4S/c1-15-26-27-21-14-25-22(18-9-5-6-10-20(18)24)19-13-17(29-23(19)28(15)21)12-11-16-7-3-2-4-8-16/h2-10,13H,14H2,1H3
InChIKeyUNQJUDRRVSTPAF-UHFFFAOYSA-N
MW414.92 g/mol
LogP5.04
Rot. Bonds1

About 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851906) has the molecular formula C23H15ClN4S and a molecular weight of 414.92 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851906
Molecular FormulaC23H15ClN4S
Molecular Weight414.92 g/mol
Exact Mass414.07
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H15ClN4S/c1-15-26-27-21-14-25-22(18-9-5-6-10-20(18)24)19-13-17(29-23(19)28(15)21)12-11-16-7-3-2-4-8-16/h2-10,13H,14H2,1H3
InChIKeyUNQJUDRRVSTPAF-UHFFFAOYSA-N
XLogP5.04
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851906) is 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is UNQJUDRRVSTPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4S/c1-15-26-27-21-14-25-22(18-9-5-6-10-20(18)24)19-13-17(29-23(19)28(15)21)12-11-16-7-3-2-4-8-16/h2-10,13H,14H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 414.92 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-(2-phenylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 14851906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).