[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium

C24H32N2O4S+2 — CID 1418812

IUPAC[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
SMILESCCOC(=O)c1c(C[NH+](C)C)oc2cc(C[NH+](C)C)c(O)c(CSc3ccccc3)c12
InChIInChI=1S/C24H30N2O4S/c1-6-29-24(28)22-20(14-26(4)5)30-19-12-16(13-25(2)3)23(27)18(21(19)22)15-31-17-10-8-7-9-11-17/h7-12,27H,6,13-15H2,1-5H3/p+2
InChIKeyFTBSQBKUYKATOD-UHFFFAOYSA-P
MW444.60 g/mol
LogP1.90
Rot. Bonds9

About [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium

[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium (PubChem CID 1418812) has the molecular formula C24H32N2O4S+2 and a molecular weight of 444.60 g/mol. Its IUPAC name is [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
PubChem CID1418812
Molecular FormulaC24H32N2O4S+2
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
SMILESCCOC(=O)c1c(C[NH+](C)C)oc2cc(C[NH+](C)C)c(O)c(CSc3ccccc3)c12
InChIInChI=1S/C24H30N2O4S/c1-6-29-24(28)22-20(14-26(4)5)30-19-12-16(13-25(2)3)23(27)18(21(19)22)15-31-17-10-8-7-9-11-17/h7-12,27H,6,13-15H2,1-5H3/p+2
InChIKeyFTBSQBKUYKATOD-UHFFFAOYSA-P
XLogP1.90
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium with MolForge

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Related Compounds

ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294
(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
CID 44659997
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53351254
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
CID 67243126
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
CID 52997302

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium?
The IUPAC name of [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium (CID 1418812) is [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium.
What is the SMILES notation for [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium?
The canonical SMILES for [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium is CCOC(=O)c1c(C[NH+](C)C)oc2cc(C[NH+](C)C)c(O)c(CSc3ccccc3)c12.
What is the InChIKey of [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium?
The InChIKey is FTBSQBKUYKATOD-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H30N2O4S/c1-6-29-24(28)22-20(14-26(4)5)30-19-12-16(13-25(2)3)23(27)18(21(19)22)15-31-17-10-8-7-9-11-17/h7-12,27H,6,13-15H2,1-5H3/p+2.
What are the key properties of [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium?
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium has a molecular weight of 444.60 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium is sourced from PubChem (CID 1418812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).