3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C21H27N5O4S — CID 11305365

IUPAC3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCCCC3CCCCC3)c2cc1OC
InChIInChI=1S/C21H27N5O4S/c1-28-15-11-14-17(12-16(15)29-2)31-19(20(27)22-21-23-25-26-24-21)18(14)30-10-6-9-13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyKGUOXMGMDBQODF-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.42
Rot. Bonds9

About 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 11305365) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID11305365
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCCCC3CCCCC3)c2cc1OC
InChIInChI=1S/C21H27N5O4S/c1-28-15-11-14-17(12-16(15)29-2)31-19(20(27)22-21-23-25-26-24-21)18(14)30-10-6-9-13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyKGUOXMGMDBQODF-UHFFFAOYSA-N
XLogP4.42
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 11305365) is 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCCCC3CCCCC3)c2cc1OC.
What is the InChIKey of 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KGUOXMGMDBQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-28-15-11-14-17(12-16(15)29-2)31-19(20(27)22-21-23-25-26-24-21)18(14)30-10-6-9-13-7-4-3-5-8-13/h11-13H,3-10H2,1-2H3,(H2,22,23,24,25,26,27).
What are the key properties of 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropoxy)-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11305365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).