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

C24H23F2N5O3S — CID 86595567

IUPAC3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F
InChIInChI=1S/C24H23F2N5O3S/c1-13-11-19-17(12-18(13)34-23(25)26)20(21(35-19)22(32)27-24-28-30-31-29-24)33-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H2,27,28,29,30,31,32)
InChIKeyMZKQVVOSDMVGPC-UHFFFAOYSA-N
MW499.54 g/mol
LogP6.42
Rot. Bonds7

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

3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 86595567) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID86595567
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F
InChIInChI=1S/C24H23F2N5O3S/c1-13-11-19-17(12-18(13)34-23(25)26)20(21(35-19)22(32)27-24-28-30-31-29-24)33-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H2,27,28,29,30,31,32)
InChIKeyMZKQVVOSDMVGPC-UHFFFAOYSA-N
XLogP6.42
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 86595567) is 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is Cc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F.
What is the InChIKey of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is MZKQVVOSDMVGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-13-11-19-17(12-18(13)34-23(25)26)20(21(35-19)22(32)27-24-28-30-31-29-24)33-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H2,27,28,29,30,31,32).
What are the key properties of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86595567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).