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

C27H17ClN4S — CID 14851930

IUPAC7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3cccc4ccccc34)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H17ClN4S/c1-17-30-31-25-16-29-26(22-11-4-5-12-24(22)28)23-15-20(33-27(23)32(17)25)14-13-19-9-6-8-18-7-2-3-10-21(18)19/h2-12,15H,16H2,1H3
InChIKeyNUMYQTWXWLMVCX-UHFFFAOYSA-N
MW464.98 g/mol
LogP6.19
Rot. Bonds1

About 7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-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-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851930) has the molecular formula C27H17ClN4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-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-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851930
Molecular FormulaC27H17ClN4S
Molecular Weight464.98 g/mol
Exact Mass464.09
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3cccc4ccccc34)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H17ClN4S/c1-17-30-31-25-16-29-26(22-11-4-5-12-24(22)28)23-15-20(33-27(23)32(17)25)14-13-19-9-6-8-18-7-2-3-10-21(18)19/h2-12,15H,16H2,1H3
InChIKeyNUMYQTWXWLMVCX-UHFFFAOYSA-N
XLogP6.19
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-naphthalen-1-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-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851930) is 7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-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-naphthalen-1-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-naphthalen-1-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#Cc3cccc4ccccc34)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is NUMYQTWXWLMVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN4S/c1-17-30-31-25-16-29-26(22-11-4-5-12-24(22)28)23-15-20(33-27(23)32(17)25)14-13-19-9-6-8-18-7-2-3-10-21(18)19/h2-12,15H,16H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-(2-naphthalen-1-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-naphthalen-1-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 464.98 g/mol, XLogP of 6.19, 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-naphthalen-1-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 14851930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).