[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium

C23H27N2O2S+ — CID 8756205

IUPAC[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium
SMILESCc1ccc(CSCCNC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)cc1
InChIInChI=1S/C23H26N2O2S/c1-18-9-11-19(12-10-18)17-28-15-13-24-22(26)16-25-23(21-8-5-14-27-21)20-6-3-2-4-7-20/h2-12,14,23,25H,13,15-17H2,1H3,(H,24,26)/p+1/t23-/m1/s1
InChIKeyMLNVSBGICPODTF-HSZRJFAPSA-O
MW395.55 g/mol
LogP3.29
Rot. Bonds10

About [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium

[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium (PubChem CID 8756205) has the molecular formula C23H27N2O2S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium
PubChem CID8756205
Molecular FormulaC23H27N2O2S+
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium
SMILESCc1ccc(CSCCNC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)cc1
InChIInChI=1S/C23H26N2O2S/c1-18-9-11-19(12-10-18)17-28-15-13-24-22(26)16-25-23(21-8-5-14-27-21)20-6-3-2-4-7-20/h2-12,14,23,25H,13,15-17H2,1H3,(H,24,26)/p+1/t23-/m1/s1
InChIKeyMLNVSBGICPODTF-HSZRJFAPSA-O
XLogP3.29
TPSA58.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755693
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8641259
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8756517
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8756529
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755839
N-(2-benzylsulfanylethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 7488699
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696127
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206

Frequently Asked Questions

What is the IUPAC name of [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium?
The IUPAC name of [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium (CID 8756205) is [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium.
What is the SMILES notation for [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium?
The canonical SMILES for [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium is Cc1ccc(CSCCNC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)cc1.
What is the InChIKey of [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium?
The InChIKey is MLNVSBGICPODTF-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H26N2O2S/c1-18-9-11-19(12-10-18)17-28-15-13-24-22(26)16-25-23(21-8-5-14-27-21)20-6-3-2-4-7-20/h2-12,14,23,25H,13,15-17H2,1H3,(H,24,26)/p+1/t23-/m1/s1.
What are the key properties of [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium?
[(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium has a molecular weight of 395.55 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-furan-2-yl(phenyl)methyl]-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 8756205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).