ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride

C22H25ClNO4S- — CID 53351254

IUPACethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(CSCc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C22H25NO4S.ClH/c1-4-26-22(25)21-19(14-28-13-15-8-6-5-7-9-15)27-18-11-10-17(24)16(20(18)21)12-23(2)3;/h5-11,24H,4,12-14H2,1-3H3;1H/p-1
InChIKeyVOBHSYWFXUQXBF-UHFFFAOYSA-M
MW434.97 g/mol
LogP1.81
Rot. Bonds8

About ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride

ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride (PubChem CID 53351254) has the molecular formula C22H25ClNO4S- and a molecular weight of 434.97 g/mol. Its IUPAC name is ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
PubChem CID53351254
Molecular FormulaC22H25ClNO4S-
Molecular Weight434.97 g/mol
Exact Mass434.12
IUPAC Nameethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(CSCc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C22H25NO4S.ClH/c1-4-26-22(25)21-19(14-28-13-15-8-6-5-7-9-15)27-18-11-10-17(24)16(20(18)21)12-23(2)3;/h5-11,24H,4,12-14H2,1-3H3;1H/p-1
InChIKeyVOBHSYWFXUQXBF-UHFFFAOYSA-M
XLogP1.81
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
CID 52997302
1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
CID 53352287
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
CID 46863701
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
CID 1418812
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 62274964
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The IUPAC name of ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride (CID 53351254) is ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride.
What is the SMILES notation for ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The canonical SMILES for ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride is CCOC(=O)c1c(CSCc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-].
What is the InChIKey of ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The InChIKey is VOBHSYWFXUQXBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25NO4S.ClH/c1-4-26-22(25)21-19(14-28-13-15-8-6-5-7-9-15)27-18-11-10-17(24)16(20(18)21)12-23(2)3;/h5-11,24H,4,12-14H2,1-3H3;1H/p-1.
What are the key properties of ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride has a molecular weight of 434.97 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride is sourced from PubChem (CID 53351254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).