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

C23H27ClNO4S- — CID 53352244

IUPACethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(CSc2ccc(CC)cc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C23H27NO4S.ClH/c1-5-15-7-9-16(10-8-15)29-14-20-22(23(26)27-6-2)21-17(13-24(3)4)18(25)11-12-19(21)28-20;/h7-12,25H,5-6,13-14H2,1-4H3;1H/p-1
InChIKeyINYUERXNIFJYBL-UHFFFAOYSA-M
MW448.99 g/mol
LogP2.24
Rot. Bonds8

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

ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride (PubChem CID 53352244) has the molecular formula C23H27ClNO4S- and a molecular weight of 448.99 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
PubChem CID53352244
Molecular FormulaC23H27ClNO4S-
Molecular Weight448.99 g/mol
Exact Mass448.14
IUPAC Nameethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(CSc2ccc(CC)cc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C23H27NO4S.ClH/c1-5-15-7-9-16(10-8-15)29-14-20-22(23(26)27-6-2)21-17(13-24(3)4)18(25)11-12-19(21)28-20;/h7-12,25H,5-6,13-14H2,1-4H3;1H/p-1
InChIKeyINYUERXNIFJYBL-UHFFFAOYSA-M
XLogP2.24
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 52.24
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 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53351254
1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
CID 53352287
ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
CID 52997302
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
CID 1418812
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride (CID 53352244) is ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride is CCOC(=O)c1c(CSc2ccc(CC)cc2)oc2ccc(O)c(CN(C)C)c12.[Cl-].
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
The InChIKey is INYUERXNIFJYBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27NO4S.ClH/c1-5-15-7-9-16(10-8-15)29-14-20-22(23(26)27-6-2)21-17(13-24(3)4)18(25)11-12-19(21)28-20;/h7-12,25H,5-6,13-14H2,1-4H3;1H/p-1.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride?
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride has a molecular weight of 448.99 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride is sourced from PubChem (CID 53352244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).