methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride

C23H24ClN5O3S — CID 17333417

IUPACmethyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1.Cl
InChIInChI=1S/C23H23N5O3S.ClH/c1-30-22(29)18-10-8-17(9-11-18)21-13-12-20(31-21)16-24-14-5-15-32-23-25-26-27-28(23)19-6-3-2-4-7-19;/h2-4,6-13,24H,5,14-16H2,1H3;1H
InChIKeyFMQGPXHUTPKJEM-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.40
Rot. Bonds10

About methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride

methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride (PubChem CID 17333417) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
PubChem CID17333417
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Namemethyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1.Cl
InChIInChI=1S/C23H23N5O3S.ClH/c1-30-22(29)18-10-8-17(9-11-18)21-13-12-20(31-21)16-24-14-5-15-32-23-25-26-27-28(23)19-6-3-2-4-7-19;/h2-4,6-13,24H,5,14-16H2,1H3;1H
InChIKeyFMQGPXHUTPKJEM-UHFFFAOYSA-N
XLogP4.40
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride with MolForge

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123316
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084
(1S)-1-[4-[5-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639555
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17056384
N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17158692
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17213098

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride (CID 17333417) is methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1.Cl.
What is the InChIKey of methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride?
The InChIKey is FMQGPXHUTPKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.ClH/c1-30-22(29)18-10-8-17(9-11-18)21-13-12-20(31-21)16-24-14-5-15-32-23-25-26-27-28(23)19-6-3-2-4-7-19;/h2-4,6-13,24H,5,14-16H2,1H3;1H.
What are the key properties of methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride?
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride has a molecular weight of 486.00 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 17333417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).