1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone

C12H10N4OS — CID 107063264

IUPAC1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C12H10N4OS/c1-16-14-12(13-15-16)6-10(17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyKNINSQJMHMLXCI-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.85
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone

1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107063264) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107063264
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C12H10N4OS/c1-16-14-12(13-15-16)6-10(17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3
InChIKeyKNINSQJMHMLXCI-UHFFFAOYSA-N
XLogP1.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyltetrazol-5-yl)-1-naphthalen-1-ylethanone
CID 107046984
1-(2-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107046873
1-(2-aminophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047088
1-(2,3-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063250
1-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789307
1-(2-chloro-3-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063619
2-(2-methyltetrazol-5-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 107063462
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
1-(3-methyl-4-pyridinyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047405
1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 115787084
1-(1,5-dimethylpyrazol-4-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063336
1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107065274

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107063264) is 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(CC(=O)c2csc3ccccc23)n1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is KNINSQJMHMLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-16-14-12(13-15-16)6-10(17)9-7-18-11-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 258.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107063264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).