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

C21H21N5O4S — CID 91223890

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 Name: 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 91223890
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
• SMILES: COc1cc2sc(C(=O)Nc3nn[nH]n3)c(O[C@H](C)Cc3ccccc3)c2cc1OC
• InChI: 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
• InChIKey: CYBTZZZZPRWYBJ-GFCCVEGCSA-N
• XLogP: 3.69
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).