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

C20H16F3N5O4S — CID 91398987

IUPAC5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C20H16F3N5O4S/c1-30-13-7-12-15(8-14(13)31-2)33-17(18(29)24-19-25-27-28-26-19)16(12)32-9-10-4-3-5-11(6-10)20(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyGTMHXMKSFGEPRB-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.28
Rot. Bonds7

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

5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide (PubChem CID 91398987) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide
PubChem CID91398987
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC Name5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C20H16F3N5O4S/c1-30-13-7-12-15(8-14(13)31-2)33-17(18(29)24-19-25-27-28-26-19)16(12)32-9-10-4-3-5-11(6-10)20(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyGTMHXMKSFGEPRB-UHFFFAOYSA-N
XLogP4.28
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide (CID 91398987) is 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3cccc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide?
The InChIKey is GTMHXMKSFGEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-30-13-7-12-15(8-14(13)31-2)33-17(18(29)24-19-25-27-28-26-19)16(12)32-9-10-4-3-5-11(6-10)20(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide has a molecular weight of 479.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91398987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).