3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C18H14FN5O3S — CID 11292484

IUPAC3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(F)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H14FN5O3S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(28-14)17(25)20-18-21-23-24-22-18/h3-8H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyCNOKXNPBLFQTJZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.92
Rot. Bonds5

About 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 11292484) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID11292484
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(F)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H14FN5O3S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(28-14)17(25)20-18-21-23-24-22-18/h3-8H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyCNOKXNPBLFQTJZ-UHFFFAOYSA-N
XLogP3.92
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 11292484) is 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(Oc3ccc(F)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is CNOKXNPBLFQTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(28-14)17(25)20-18-21-23-24-22-18/h3-8H,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11292484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).