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

C18H21N5O5S — CID 11177590

IUPAC3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCC1(COc2c(C(=O)Nc3nn[nH]n3)sc3cc(OC)c(OC)cc23)COC1
InChIInChI=1S/C18H21N5O5S/c1-4-18(7-27-8-18)9-28-14-10-5-11(25-2)12(26-3)6-13(10)29-15(14)16(24)19-17-20-22-23-21-17/h5-6H,4,7-9H2,1-3H3,(H2,19,20,21,22,23,24)
InChIKeyIJWPARGLBMOZFS-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.49
Rot. Bonds8

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

3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 11177590) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID11177590
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCC1(COc2c(C(=O)Nc3nn[nH]n3)sc3cc(OC)c(OC)cc23)COC1
InChIInChI=1S/C18H21N5O5S/c1-4-18(7-27-8-18)9-28-14-10-5-11(25-2)12(26-3)6-13(10)29-15(14)16(24)19-17-20-22-23-21-17/h5-6H,4,7-9H2,1-3H3,(H2,19,20,21,22,23,24)
InChIKeyIJWPARGLBMOZFS-UHFFFAOYSA-N
XLogP2.49
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

CI-959
CID 13961743
CI-959 free acid
CID 159289
6-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961670
5,6-dimethoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673592
5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673598
5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673599
5-methoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673576
3,5-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961672
3-ethoxy-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961673
7-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961674
5-methoxy-3-[(2-methylpropan-2-yl)oxy]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961681
5-methoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673571

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 11177590) is 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is CCC1(COc2c(C(=O)Nc3nn[nH]n3)sc3cc(OC)c(OC)cc23)COC1.
What is the InChIKey of 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is IJWPARGLBMOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-4-18(7-27-8-18)9-28-14-10-5-11(25-2)12(26-3)6-13(10)29-15(14)16(24)19-17-20-22-23-21-17/h5-6H,4,7-9H2,1-3H3,(H2,19,20,21,22,23,24).
What are the key properties of 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyloxetan-3-yl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11177590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).