4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C23H19N5O4S — CID 91057617

IUPAC4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4ccccc4c3)c2c1OC
InChIInChI=1S/C23H19N5O4S/c1-30-16-9-10-17-18(19(16)31-2)20(21(33-17)22(29)24-23-25-27-28-26-23)32-12-13-7-8-14-5-3-4-6-15(14)11-13/h3-11H,12H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyHIGSEFFKKYWFEJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.42
Rot. Bonds7

About 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91057617) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91057617
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4ccccc4c3)c2c1OC
InChIInChI=1S/C23H19N5O4S/c1-30-16-9-10-17-18(19(16)31-2)20(21(33-17)22(29)24-23-25-27-28-26-23)32-12-13-7-8-14-5-3-4-6-15(14)11-13/h3-11H,12H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyHIGSEFFKKYWFEJ-UHFFFAOYSA-N
XLogP4.42
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91057617) is 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc4ccccc4c3)c2c1OC.
What is the InChIKey of 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is HIGSEFFKKYWFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-30-16-9-10-17-18(19(16)31-2)20(21(33-17)22(29)24-23-25-27-28-26-23)32-12-13-7-8-14-5-3-4-6-15(14)11-13/h3-11H,12H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-3-(naphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91057617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).