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

C17H11ClN4S — CID 14851902

IUPAC7-(2-chlorophenyl)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC#Cc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIInChI=1S/C17H11ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h1,4-8H,9H2,2H3
InChIKeyGNNCDOBXOJMAGO-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.62
Rot. Bonds1

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

7-(2-chlorophenyl)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851902) has the molecular formula C17H11ClN4S and a molecular weight of 338.82 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-ethynyl-13-methyl-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)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851902
Molecular FormulaC17H11ClN4S
Molecular Weight338.82 g/mol
Exact Mass338.04
IUPAC Name7-(2-chlorophenyl)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC#Cc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIInChI=1S/C17H11ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h1,4-8H,9H2,2H3
InChIKeyGNNCDOBXOJMAGO-UHFFFAOYSA-N
XLogP3.62
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-4-ethynyl-13-methyl-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)-4-ethynyl-13-methyl-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)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851902) is 7-(2-chlorophenyl)-4-ethynyl-13-methyl-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)-4-ethynyl-13-methyl-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)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is C#Cc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is GNNCDOBXOJMAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h1,4-8H,9H2,2H3.
What are the key properties of 7-(2-chlorophenyl)-4-ethynyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-4-ethynyl-13-methyl-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 338.82 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-ethynyl-13-methyl-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 14851902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).