(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C19H18N4O4S — CID 35446157

IUPAC(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)OC(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C19H18N4O4S/c1-13(2)27-17(24)12-26-19(25)16(11-15-9-6-10-28-15)23-18(20-21-22-23)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b16-11-
InChIKeyUIYGSBJDLZHTID-WJDWOHSUSA-N
MW398.44 g/mol
LogP2.89
Rot. Bonds7

About (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 35446157) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID35446157
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)OC(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C19H18N4O4S/c1-13(2)27-17(24)12-26-19(25)16(11-15-9-6-10-28-15)23-18(20-21-22-23)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b16-11-
InChIKeyUIYGSBJDLZHTID-WJDWOHSUSA-N
XLogP2.89
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810240
phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 42982299
[(2R)-1-amino-1-oxopropan-2-yl] (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810223
(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810228
quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 24577316
(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 4845890
(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
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
CID 134037138
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215201

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 35446157) is (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is CC(C)OC(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is UIYGSBJDLZHTID-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-13(2)27-17(24)12-26-19(25)16(11-15-9-6-10-28-15)23-18(20-21-22-23)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b16-11-.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 398.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 35446157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).