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

C25H24N6O3S — CID 11167704

IUPAC3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C25H24N6O3S/c1-14-10-21-18(12-20(14)33-2)22(23(35-21)24(32)27-25-28-30-31-29-25)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyXXIHRFBZOHLEGN-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.70
Rot. Bonds6

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

3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 11167704) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID11167704
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C25H24N6O3S/c1-14-10-21-18(12-20(14)33-2)22(23(35-21)24(32)27-25-28-30-31-29-25)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32)
InChIKeyXXIHRFBZOHLEGN-UHFFFAOYSA-N
XLogP5.70
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 11167704) is 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(Oc3ccc(C4CCCCC4)cc3C#N)c(C(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XXIHRFBZOHLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-14-10-21-18(12-20(14)33-2)22(23(35-21)24(32)27-25-28-30-31-29-25)34-19-9-8-16(11-17(19)13-26)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,27,28,29,30,31,32).
What are the key properties of 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-cyclohexylphenoxy)-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).