(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C28H28N4O3S — CID 4845890

IUPAC(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)C(=Cc2cccs2)n2nnnc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-2-3-4-5-9-14-26(33)21-15-17-23(18-16-21)35-28(34)25(20-24-13-10-19-36-24)32-27(29-30-31-32)22-11-7-6-8-12-22/h6-8,10-13,15-20H,2-5,9,14H2,1H3
InChIKeyWPLAFQWOCLSICJ-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.55
Rot. Bonds12

About (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 4845890) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID4845890
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)C(=Cc2cccs2)n2nnnc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-2-3-4-5-9-14-26(33)21-15-17-23(18-16-21)35-28(34)25(20-24-13-10-19-36-24)32-27(29-30-31-32)22-11-7-6-8-12-22/h6-8,10-13,15-20H,2-5,9,14H2,1H3
InChIKeyWPLAFQWOCLSICJ-UHFFFAOYSA-N
XLogP6.55
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810223
(Z)-N-(4-acetylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 8712824
(Z)-N-(2-methoxy-5-methylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 7962571
quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 24577316
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
1-phenylheptadecan-1-one
CID 577626
(Z)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 24535310
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215477
(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
CID 25062085
(4-pentanoylphenyl) benzoate
CID 175812207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 4845890) is (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is CCCCCCCC(=O)c1ccc(OC(=O)C(=Cc2cccs2)n2nnnc2-c2ccccc2)cc1.
What is the InChIKey of (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is WPLAFQWOCLSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-2-3-4-5-9-14-26(33)21-15-17-23(18-16-21)35-28(34)25(20-24-13-10-19-36-24)32-27(29-30-31-32)22-11-7-6-8-12-22/h6-8,10-13,15-20H,2-5,9,14H2,1H3.
What are the key properties of (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 500.62 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).