quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C24H17N5O2S — CID 24577316

IUPACquinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1cccc2cccnc12)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C24H17N5O2S/c30-24(31-16-19-10-4-9-17-11-5-13-25-22(17)19)21(15-20-12-6-14-32-20)29-23(26-27-28-29)18-7-2-1-3-8-18/h1-15H,16H2/b21-15-
InChIKeyJFGMVNLQQXFLOT-QNGOZBTKSA-N
MW439.50 g/mol
LogP4.69
Rot. Bonds6

About quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 24577316) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID24577316
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Namequinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1cccc2cccnc12)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C24H17N5O2S/c30-24(31-16-19-10-4-9-17-11-5-13-25-22(17)19)21(15-20-12-6-14-32-20)29-23(26-27-28-29)18-7-2-1-3-8-18/h1-15H,16H2/b21-15-
InChIKeyJFGMVNLQQXFLOT-QNGOZBTKSA-N
XLogP4.69
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.69
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

(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810228
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
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
(Z)-N-(2-methoxy-5-methylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 7962571
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
(Z)-N-(4-acetylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 8712824
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
quinolin-8-ylmethyl 3-hydroxybenzoate
CID 17392700
quinolin-8-ylmethyl 2-amino-3-methylbenzoate
CID 24670923

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 24577316) is quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is O=C(OCc1cccc2cccnc12)/C(=C/c1cccs1)n1nnnc1-c1ccccc1.
What is the InChIKey of quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JFGMVNLQQXFLOT-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H17N5O2S/c30-24(31-16-19-10-4-9-17-11-5-13-25-22(17)19)21(15-20-12-6-14-32-20)29-23(26-27-28-29)18-7-2-1-3-8-18/h1-15H,16H2/b21-15-.
What are the key properties of quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 439.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 24577316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).