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

C22H14ClN5S — CID 14851905

IUPAC7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccccn3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H14ClN5S/c1-14-26-27-20-13-25-21(17-7-2-3-8-19(17)23)18-12-16(29-22(18)28(14)20)10-9-15-6-4-5-11-24-15/h2-8,11-12H,13H2,1H3
InChIKeyNTXIFGGWEOLGTP-UHFFFAOYSA-N
MW415.91 g/mol
LogP4.44
Rot. Bonds1

About 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851905) has the molecular formula C22H14ClN5S and a molecular weight of 415.91 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851905
Molecular FormulaC22H14ClN5S
Molecular Weight415.91 g/mol
Exact Mass415.07
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccccn3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H14ClN5S/c1-14-26-27-20-13-25-21(17-7-2-3-8-19(17)23)18-12-16(29-22(18)28(14)20)10-9-15-6-4-5-11-24-15/h2-8,11-12H,13H2,1H3
InChIKeyNTXIFGGWEOLGTP-UHFFFAOYSA-N
XLogP4.44
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851905) is 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#Cc3ccccn3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is NTXIFGGWEOLGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5S/c1-14-26-27-20-13-25-21(17-7-2-3-8-19(17)23)18-12-16(29-22(18)28(14)20)10-9-15-6-4-5-11-24-15/h2-8,11-12H,13H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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-pyridin-2-ylethynyl)-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 415.91 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-(2-pyridin-2-ylethynyl)-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 14851905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).