1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

C19H16N4OS — CID 75479100

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccccc1-c1nnn(CC(=O)c2sc3ccccc3c2C)n1
InChIInChI=1S/C19H16N4OS/c1-12-7-3-4-8-14(12)19-20-22-23(21-19)11-16(24)18-13(2)15-9-5-6-10-17(15)25-18/h3-10H,11H2,1-2H3
InChIKeyXQODPUQKJRYTSM-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.05
Rot. Bonds4

About 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 75479100) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID75479100
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccccc1-c1nnn(CC(=O)c2sc3ccccc3c2C)n1
InChIInChI=1S/C19H16N4OS/c1-12-7-3-4-8-14(12)19-20-22-23(21-19)11-16(24)18-13(2)15-9-5-6-10-17(15)25-18/h3-10H,11H2,1-2H3
InChIKeyXQODPUQKJRYTSM-UHFFFAOYSA-N
XLogP4.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (CID 75479100) is 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccccc1-c1nnn(CC(=O)c2sc3ccccc3c2C)n1.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is XQODPUQKJRYTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-12-7-3-4-8-14(12)19-20-22-23(21-19)11-16(24)18-13(2)15-9-5-6-10-17(15)25-18/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 75479100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).