[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C21H25N2O2S+ — CID 8595300

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15(20-12-17-6-4-5-7-19(17)25-20)22-21(24)14-23(2)13-16-8-10-18(26-3)11-9-16/h4-12,15H,13-14H2,1-3H3,(H,22,24)/p+1/t15-/m0/s1
InChIKeyAIXSYENJKCHASJ-HNNXBMFYSA-O
MW369.51 g/mol
LogP3.05
Rot. Bonds7

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8595300) has the molecular formula C21H25N2O2S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8595300
Molecular FormulaC21H25N2O2S+
Molecular Weight369.51 g/mol
Exact Mass369.16
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15(20-12-17-6-4-5-7-19(17)25-20)22-21(24)14-23(2)13-16-8-10-18(26-3)11-9-16/h4-12,15H,13-14H2,1-3H3,(H,22,24)/p+1/t15-/m0/s1
InChIKeyAIXSYENJKCHASJ-HNNXBMFYSA-O
XLogP3.05
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8694869
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 9367760
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-phenylsulfanylpropanamide
CID 9366374
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
N-[1-(1-benzofuran-2-yl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 45353703
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8595300) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is AIXSYENJKCHASJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24N2O2S/c1-15(20-12-17-6-4-5-7-19(17)25-20)22-21(24)14-23(2)13-16-8-10-18(26-3)11-9-16/h4-12,15H,13-14H2,1-3H3,(H,22,24)/p+1/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 369.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8595300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).