5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C21H21N5O4S — CID 91223890

IUPAC5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(O[C@H](C)Cc3ccccc3)c2cc1OC
InChIInChI=1S/C21H21N5O4S/c1-12(9-13-7-5-4-6-8-13)30-18-14-10-15(28-2)16(29-3)11-17(14)31-19(18)20(27)22-21-23-25-26-24-21/h4-8,10-12H,9H2,1-3H3,(H2,22,23,24,25,26,27)/t12-/m1/s1
InChIKeyCYBTZZZZPRWYBJ-GFCCVEGCSA-N
MW439.50 g/mol
LogP3.69
Rot. Bonds8

About 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91223890) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91223890
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(O[C@H](C)Cc3ccccc3)c2cc1OC
InChIInChI=1S/C21H21N5O4S/c1-12(9-13-7-5-4-6-8-13)30-18-14-10-15(28-2)16(29-3)11-17(14)31-19(18)20(27)22-21-23-25-26-24-21/h4-8,10-12H,9H2,1-3H3,(H2,22,23,24,25,26,27)/t12-/m1/s1
InChIKeyCYBTZZZZPRWYBJ-GFCCVEGCSA-N
XLogP3.69
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91223890) is 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(O[C@H](C)Cc3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is CYBTZZZZPRWYBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(9-13-7-5-4-6-8-13)30-18-14-10-15(28-2)16(29-3)11-17(14)31-19(18)20(27)22-21-23-25-26-24-21/h4-8,10-12H,9H2,1-3H3,(H2,22,23,24,25,26,27)/t12-/m1/s1.
What are the key properties of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91223890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).