5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C20H25N5O2S — CID 71456119

IUPAC5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(CC3CCCC(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C20H25N5O2S/c1-11-5-4-6-13(7-11)9-15-14-10-16(27-3)12(2)8-17(14)28-18(15)19(26)21-20-22-24-25-23-20/h8,10-11,13H,4-7,9H2,1-3H3,(H2,21,22,23,24,25,26)
InChIKeyVFNNESNZARAGRT-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.35
Rot. Bonds5

About 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 71456119) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID71456119
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(CC3CCCC(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C20H25N5O2S/c1-11-5-4-6-13(7-11)9-15-14-10-16(27-3)12(2)8-17(14)28-18(15)19(26)21-20-22-24-25-23-20/h8,10-11,13H,4-7,9H2,1-3H3,(H2,21,22,23,24,25,26)
InChIKeyVFNNESNZARAGRT-UHFFFAOYSA-N
XLogP4.35
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

CI-959
CID 13961743
CI-959 free acid
CID 159289
5-methoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673576
3,5-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961672
3-ethoxy-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961673
5-methoxy-3-[(2-methylpropan-2-yl)oxy]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961681
5-methoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673571
3-(1-methylethoxy)-5-(phenylmethoxy)-N-1H-tetrazol-5-yl-benzo[b]thiophene-2carboxamide
CID 14673596
5-phenoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673597
3-cyclohexyloxy-6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11165244
6-fluoro-5-methoxy-3-[(1-methylcyclopropyl)methoxy]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11176359
6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxamide
CID 11189705

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 71456119) is 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(CC3CCCC(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is VFNNESNZARAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11-5-4-6-13(7-11)9-15-14-10-16(27-3)12(2)8-17(14)28-18(15)19(26)21-20-22-24-25-23-20/h8,10-11,13H,4-7,9H2,1-3H3,(H2,21,22,23,24,25,26).
What are the key properties of 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-[(3-methylcyclohexyl)methyl]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71456119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).