3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine

C17H13N5OS — CID 123659185

IUPAC3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine
SMILESCSC1=C/C(=N/Cc2ccc3cc(-c4nn[nH]n4)oc3c2)C#CC1
InChIInChI=1S/C17H13N5OS/c1-24-14-4-2-3-13(9-14)18-10-11-5-6-12-8-16(23-15(12)7-11)17-19-21-22-20-17/h5-9H,4,10H2,1H3,(H,19,20,21,22)/b18-13+
InChIKeyNNCDCMBBGUOGEV-QGOAFFKASA-N
MW335.39 g/mol
LogP3.21
Rot. Bonds4

About 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine

3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine (PubChem CID 123659185) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine
PubChem CID123659185
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine
SMILESCSC1=C/C(=N/Cc2ccc3cc(-c4nn[nH]n4)oc3c2)C#CC1
InChIInChI=1S/C17H13N5OS/c1-24-14-4-2-3-13(9-14)18-10-11-5-6-12-8-16(23-15(12)7-11)17-19-21-22-20-17/h5-9H,4,10H2,1H3,(H,19,20,21,22)/b18-13+
InChIKeyNNCDCMBBGUOGEV-QGOAFFKASA-N
XLogP3.21
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine?
The IUPAC name of 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine (CID 123659185) is 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine.
What is the SMILES notation for 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine?
The canonical SMILES for 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine is CSC1=C/C(=N/Cc2ccc3cc(-c4nn[nH]n4)oc3c2)C#CC1.
What is the InChIKey of 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine?
The InChIKey is NNCDCMBBGUOGEV-QGOAFFKASA-N. The full InChI is InChI=1S/C17H13N5OS/c1-24-14-4-2-3-13(9-14)18-10-11-5-6-12-8-16(23-15(12)7-11)17-19-21-22-20-17/h5-9H,4,10H2,1H3,(H,19,20,21,22)/b18-13+.
What are the key properties of 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine?
3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine has a molecular weight of 335.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]cyclohex-2-en-5-yn-1-imine is sourced from PubChem (CID 123659185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).