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

C14H14N5O3S- — CID 53316392

IUPAC(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
InChIInChI=1S/C14H15N5O3S/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)/p-1
InChIKeyTVVXHFWWAYXBNC-UHFFFAOYSA-M
MW332.37 g/mol
LogP1.65
Rot. Bonds5

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

(2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (PubChem CID 53316392) has the molecular formula C14H14N5O3S- and a molecular weight of 332.37 g/mol. Its IUPAC name is (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.

Molecular Properties

Compound Name(2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate
PubChem CID53316392
Molecular FormulaC14H14N5O3S-
Molecular Weight332.37 g/mol
Exact Mass332.08
IUPAC Name(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
InChIInChI=1S/C14H15N5O3S/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)/p-1
InChIKeyTVVXHFWWAYXBNC-UHFFFAOYSA-M
XLogP1.65
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The IUPAC name of (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate (CID 53316392) is (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate.
What is the SMILES notation for (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The canonical SMILES for (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.
What is the InChIKey of (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
The InChIKey is TVVXHFWWAYXBNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N5O3S/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)/p-1.
What are the key properties of (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate?
(2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate has a molecular weight of 332.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboximidate is sourced from PubChem (CID 53316392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).