(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C20H20N4O3S — CID 7810240

IUPAC(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)17(25)13-27-19(26)16(12-15-10-7-11-28-15)24-18(21-22-23-24)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3/b16-12-
InChIKeyXTLMFVJLQNGVBY-VBKFSLOCSA-N
MW396.47 g/mol
LogP3.56
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 7810240) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID7810240
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-20(2,3)17(25)13-27-19(26)16(12-15-10-7-11-28-15)24-18(21-22-23-24)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3/b16-12-
InChIKeyXTLMFVJLQNGVBY-VBKFSLOCSA-N
XLogP3.56
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 42982299
(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
(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
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(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
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215477
[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 (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 7810240) is (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is CC(C)(C)C(=O)COC(=O)/C(=C/c1cccs1)n1nnnc1-c1ccccc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is XTLMFVJLQNGVBY-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-20(2,3)17(25)13-27-19(26)16(12-15-10-7-11-28-15)24-18(21-22-23-24)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3/b16-12-.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 396.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 7810240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).