sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

C14H14N5NaO3S — CID 23670876

IUPACsodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
SMILESCOc1ccc2sc(/C([O-])=N/c3nn[nH]n3)c(OC(C)C)c2c1.[Na+]
InChIInChI=1S/C14H15N5O3S.Na/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14;/h4-7H,1-3H3,(H2,15,16,17,18,19,20);/q;+1/p-1
InChIKeyUCLODRCAPZIYOW-UHFFFAOYSA-M
MW355.36 g/mol
LogP-1.35
Rot. Bonds5

About sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (PubChem CID 23670876) has the molecular formula C14H14N5NaO3S and a molecular weight of 355.36 g/mol. Its IUPAC name is sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.

Molecular Properties

Compound Namesodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
PubChem CID23670876
Molecular FormulaC14H14N5NaO3S
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Namesodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
SMILESCOc1ccc2sc(/C([O-])=N/c3nn[nH]n3)c(OC(C)C)c2c1.[Na+]
InChIInChI=1S/C14H15N5O3S.Na/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14;/h4-7H,1-3H3,(H2,15,16,17,18,19,20);/q;+1/p-1
InChIKeyUCLODRCAPZIYOW-UHFFFAOYSA-M
XLogP-1.35
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate with MolForge

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Related Compounds

5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-2H-tetrazole
CID 13961707
5-(5-methoxy-3-propan-2-yloxy-1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139771249
(2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 53316392
sodium 5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 74084584
5-methoxy-6-methyl-3-[(1S,3R)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 86311017
5-methoxy-6-methyl-3-[(1R,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 86311019
5-methoxy-6-methyl-3-[(1S,3S)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 86311021
5-methoxy-6-methyl-3-[(1R,3R)-3-methylcyclohexyl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
CID 86324414

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The IUPAC name of sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (CID 23670876) is sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.
What is the SMILES notation for sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The canonical SMILES for sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate is COc1ccc2sc(/C([O-])=N/c3nn[nH]n3)c(OC(C)C)c2c1.[Na+].
What is the InChIKey of sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The InChIKey is UCLODRCAPZIYOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N5O3S.Na/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14;/h4-7H,1-3H3,(H2,15,16,17,18,19,20);/q;+1/p-1.
What are the key properties of sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate has a molecular weight of 355.36 g/mol, XLogP of -1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate is sourced from PubChem (CID 23670876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).