5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C23H23N5O4S — CID 91023062

IUPAC5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4c(c3)CCCC4)c2cc1OC
InChIInChI=1S/C23H23N5O4S/c1-30-17-10-16-19(11-18(17)31-2)33-21(22(29)24-23-25-27-28-26-23)20(16)32-12-13-7-8-14-5-3-4-6-15(14)9-13/h7-11H,3-6,12H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyDGGYBKYUMYMIJK-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.14
Rot. Bonds7

About 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91023062) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91023062
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4c(c3)CCCC4)c2cc1OC
InChIInChI=1S/C23H23N5O4S/c1-30-17-10-16-19(11-18(17)31-2)33-21(22(29)24-23-25-27-28-26-23)20(16)32-12-13-7-8-14-5-3-4-6-15(14)9-13/h7-11H,3-6,12H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyDGGYBKYUMYMIJK-UHFFFAOYSA-N
XLogP4.14
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.14
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-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91023062) is 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4c(c3)CCCC4)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is DGGYBKYUMYMIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-30-17-10-16-19(11-18(17)31-2)33-21(22(29)24-23-25-27-28-26-23)20(16)32-12-13-7-8-14-5-3-4-6-15(14)9-13/h7-11H,3-6,12H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).