ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride

C22H36Cl2N2O4S — CID 52997302

IUPACethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CSCN(CC)CC)oc2ccc(O)c(CN(CC)CC)c12.Cl.Cl
InChIInChI=1S/C22H34N2O4S.2ClH/c1-6-23(7-2)13-16-17(25)11-12-18-20(16)21(22(26)27-10-5)19(28-18)14-29-15-24(8-3)9-4;;/h11-12,25H,6-10,13-15H2,1-5H3;2*1H
InChIKeyADBVAQKTECLHEA-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.53
Rot. Bonds12

About ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride

ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride (PubChem CID 52997302) has the molecular formula C22H36Cl2N2O4S and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
PubChem CID52997302
Molecular FormulaC22H36Cl2N2O4S
Molecular Weight495.51 g/mol
Exact Mass494.18
IUPAC Nameethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CSCN(CC)CC)oc2ccc(O)c(CN(CC)CC)c12.Cl.Cl
InChIInChI=1S/C22H34N2O4S.2ClH/c1-6-23(7-2)13-16-17(25)11-12-18-20(16)21(22(26)27-10-5)19(28-18)14-29-15-24(8-3)9-4;;/h11-12,25H,6-10,13-15H2,1-5H3;2*1H
InChIKeyADBVAQKTECLHEA-UHFFFAOYSA-N
XLogP5.53
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53351254
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone
CID 1377784
[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 52993884
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone
CID 759871
1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
CID 53352287
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
CID 1423300
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 62274964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride (CID 52997302) is ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride is CCOC(=O)c1c(CSCN(CC)CC)oc2ccc(O)c(CN(CC)CC)c12.Cl.Cl.
What is the InChIKey of ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride?
The InChIKey is ADBVAQKTECLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S.2ClH/c1-6-23(7-2)13-16-17(25)11-12-18-20(16)21(22(26)27-10-5)19(28-18)14-29-15-24(8-3)9-4;;/h11-12,25H,6-10,13-15H2,1-5H3;2*1H.
What are the key properties of ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride?
ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride has a molecular weight of 495.51 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride is sourced from PubChem (CID 52997302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).