[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C18H13FN4O3S — CID 9104075

IUPAC[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12
InChIInChI=1S/C18H13FN4O3S/c1-25-9-13-16-14(19)3-2-4-15(16)27-17(13)18(24)26-12-7-5-11(6-8-12)23-10-20-21-22-23/h2-8,10H,9H2,1H3
InChIKeyNXIODKLKNJANIZ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.38
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 9104075) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID9104075
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12
InChIInChI=1S/C18H13FN4O3S/c1-25-9-13-16-14(19)3-2-4-15(16)27-17(13)18(24)26-12-7-5-11(6-8-12)23-10-20-21-22-23/h2-8,10H,9H2,1H3
InChIKeyNXIODKLKNJANIZ-UHFFFAOYSA-N
XLogP3.38
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 9104075) is [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)sc2cccc(F)c12.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is NXIODKLKNJANIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c1-25-9-13-16-14(19)3-2-4-15(16)27-17(13)18(24)26-12-7-5-11(6-8-12)23-10-20-21-22-23/h2-8,10H,9H2,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9104075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).