1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride

C20H21ClNO3S- — CID 53352287

IUPAC1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
SMILESCC(=O)c1c(CSc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C20H21NO3S.ClH/c1-13(22)19-18(12-25-14-7-5-4-6-8-14)24-17-10-9-16(23)15(20(17)19)11-21(2)3;/h4-10,23H,11-12H2,1-3H3;1H/p-1
InChIKeyAATWUQPCZJDIAK-UHFFFAOYSA-M
MW390.91 g/mol
LogP1.70
Rot. Bonds6

About 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride

1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride (PubChem CID 53352287) has the molecular formula C20H21ClNO3S- and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
PubChem CID53352287
Molecular FormulaC20H21ClNO3S-
Molecular Weight390.91 g/mol
Exact Mass390.09
IUPAC Name1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
SMILESCC(=O)c1c(CSc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-]
InChIInChI=1S/C20H21NO3S.ClH/c1-13(22)19-18(12-25-14-7-5-4-6-8-14)24-17-10-9-16(23)15(20(17)19)11-21(2)3;/h4-10,23H,11-12H2,1-3H3;1H/p-1
InChIKeyAATWUQPCZJDIAK-UHFFFAOYSA-M
XLogP1.70
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53351254
3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one
CID 54724092
5-methoxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxamide
CID 13415652
ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
CID 52997302
1-[(dimethylamino)methyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol;hydrochloride
CID 3039902
N-benzyl-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxamide
CID 70199870
4-ethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid
CID 134588362
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
CID 1418812
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride (CID 53352287) is 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride is CC(=O)c1c(CSc2ccccc2)oc2ccc(O)c(CN(C)C)c12.[Cl-].
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride?
The InChIKey is AATWUQPCZJDIAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21NO3S.ClH/c1-13(22)19-18(12-25-14-7-5-4-6-8-14)24-17-10-9-16(23)15(20(17)19)11-21(2)3;/h4-10,23H,11-12H2,1-3H3;1H/p-1.
What are the key properties of 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride?
1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride has a molecular weight of 390.91 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride is sourced from PubChem (CID 53352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).