(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C15H15FN4O2S — CID 8626820

IUPAC(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C15H15FN4O2S/c1-3-7-20-12(17-18-19-20)8-22-15(21)14-9(2)13-10(16)5-4-6-11(13)23-14/h4-6H,3,7-8H2,1-2H3
InChIKeyMJVYDMZJJJRJSF-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.10
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8626820) has the molecular formula C15H15FN4O2S and a molecular weight of 334.38 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8626820
Molecular FormulaC15H15FN4O2S
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCCn1nnnc1COC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C15H15FN4O2S/c1-3-7-20-12(17-18-19-20)8-22-15(21)14-9(2)13-10(16)5-4-6-11(13)23-14/h4-6H,3,7-8H2,1-2H3
InChIKeyMJVYDMZJJJRJSF-UHFFFAOYSA-N
XLogP3.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8626820) is (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is CCCn1nnnc1COC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MJVYDMZJJJRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S/c1-3-7-20-12(17-18-19-20)8-22-15(21)14-9(2)13-10(16)5-4-6-11(13)23-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8626820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).