methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

C20H15ClO7S2 — CID 149429423

IUPACmethyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccc4c(c3)OCO4)c(Cl)s2)cc1O
InChIInChI=1S/C20H15ClO7S2/c1-26-20(23)13-4-2-11(6-15(13)22)9-30(24,25)18-8-14(19(21)29-18)12-3-5-16-17(7-12)28-10-27-16/h2-8,22H,9-10H2,1H3
InChIKeyYUTHVNOVOMLTRN-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 149429423) has the molecular formula C20H15ClO7S2 and a molecular weight of 466.92 g/mol. Its IUPAC name is methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID149429423
Molecular FormulaC20H15ClO7S2
Molecular Weight466.92 g/mol
Exact Mass465.99
IUPAC Namemethyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccc4c(c3)OCO4)c(Cl)s2)cc1O
InChIInChI=1S/C20H15ClO7S2/c1-26-20(23)13-4-2-11(6-15(13)22)9-30(24,25)18-8-14(19(21)29-18)12-3-5-16-17(7-12)28-10-27-16/h2-8,22H,9-10H2,1H3
InChIKeyYUTHVNOVOMLTRN-UHFFFAOYSA-N
XLogP4.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147111383
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
CID 126649401
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 46358766
4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595949
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153236385
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (CID 149429423) is methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccc4c(c3)OCO4)c(Cl)s2)cc1O.
What is the InChIKey of methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is YUTHVNOVOMLTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO7S2/c1-26-20(23)13-4-2-11(6-15(13)22)9-30(24,25)18-8-14(19(21)29-18)12-3-5-16-17(7-12)28-10-27-16/h2-8,22H,9-10H2,1H3.
What are the key properties of methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 466.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 149429423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).