3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C21H22N6O4S — CID 91125520

IUPAC3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(N(C)C)c3)c2cc1OC
InChIInChI=1S/C21H22N6O4S/c1-27(2)13-7-5-6-12(8-13)11-31-18-14-9-15(29-3)16(30-4)10-17(14)32-19(18)20(28)22-21-23-25-26-24-21/h5-10H,11H2,1-4H3,(H2,22,23,24,25,26,28)
InChIKeyOYAQLSPWPYRRTI-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.33
Rot. Bonds8

About 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91125520) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91125520
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(N(C)C)c3)c2cc1OC
InChIInChI=1S/C21H22N6O4S/c1-27(2)13-7-5-6-12(8-13)11-31-18-14-9-15(29-3)16(30-4)10-17(14)32-19(18)20(28)22-21-23-25-26-24-21/h5-10H,11H2,1-4H3,(H2,22,23,24,25,26,28)
InChIKeyOYAQLSPWPYRRTI-UHFFFAOYSA-N
XLogP3.33
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91125520) is 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(N(C)C)c3)c2cc1OC.
What is the InChIKey of 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is OYAQLSPWPYRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-27(2)13-7-5-6-12(8-13)11-31-18-14-9-15(29-3)16(30-4)10-17(14)32-19(18)20(28)22-21-23-25-26-24-21/h5-10H,11H2,1-4H3,(H2,22,23,24,25,26,28).
What are the key properties of 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91125520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).