(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C21H15FN4O2S — CID 7810228

IUPAC(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1F)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15FN4O2S/c22-18-11-5-4-9-16(18)14-28-21(27)19(13-17-10-6-12-29-17)26-20(23-24-25-26)15-7-2-1-3-8-15/h1-13H,14H2/b19-13-
InChIKeyJPLBVZFEHVXFRE-UYRXBGFRSA-N
MW406.44 g/mol
LogP4.28
Rot. Bonds6

About (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 7810228) has the molecular formula C21H15FN4O2S and a molecular weight of 406.44 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID7810228
Molecular FormulaC21H15FN4O2S
Molecular Weight406.44 g/mol
Exact Mass406.09
IUPAC Name(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1F)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H15FN4O2S/c22-18-11-5-4-9-16(18)14-28-21(27)19(13-17-10-6-12-29-17)26-20(23-24-25-26)15-7-2-1-3-8-15/h1-13H,14H2/b19-13-
InChIKeyJPLBVZFEHVXFRE-UYRXBGFRSA-N
XLogP4.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 24577316
phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 42982299
(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810240
(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 35446157
[(2R)-1-amino-1-oxopropan-2-yl] (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810223
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 4845890
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
(Z)-N-(2-methoxy-5-methylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 7962571
(Z)-N-(4-acetylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 8712824
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 7810228) is (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is O=C(OCc1ccccc1F)/C(=C/c1cccs1)n1nnnc1-c1ccccc1.
What is the InChIKey of (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JPLBVZFEHVXFRE-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H15FN4O2S/c22-18-11-5-4-9-16(18)14-28-21(27)19(13-17-10-6-12-29-17)26-20(23-24-25-26)15-7-2-1-3-8-15/h1-13H,14H2/b19-13-.
What are the key properties of (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 7810228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).