6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide

C20H24FN5O3S — CID 11189705

IUPAC6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1F
InChIInChI=1S/C20H24FN5O3S/c1-10-5-11(9-20(2,3)8-10)29-16-12-6-14(28-4)13(21)7-15(12)30-17(16)18(27)22-19-23-25-26-24-19/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyXOJPCYZKGWYNEP-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.41
Rot. Bonds5

About 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide

6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide (PubChem CID 11189705) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide
PubChem CID11189705
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1F
InChIInChI=1S/C20H24FN5O3S/c1-10-5-11(9-20(2,3)8-10)29-16-12-6-14(28-4)13(21)7-15(12)30-17(16)18(27)22-19-23-25-26-24-19/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyXOJPCYZKGWYNEP-UHFFFAOYSA-N
XLogP4.41
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide (CID 11189705) is 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide is COc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1F.
What is the InChIKey of 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide?
The InChIKey is XOJPCYZKGWYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-10-5-11(9-20(2,3)8-10)29-16-12-6-14(28-4)13(21)7-15(12)30-17(16)18(27)22-19-23-25-26-24-19/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23,24,25,26,27).
What are the key properties of 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide?
6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11189705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).