dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate

C18H20O6S2 — CID 11761103

IUPACdimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate
SMILESCOC(=O)C(CC(Cc1ccsc1)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H20O6S2/c1-23-17(19)16(18(20)24-2)11-15(10-13-8-9-25-12-13)26(21,22)14-6-4-3-5-7-14/h3-9,12,15-16H,10-11H2,1-2H3
InChIKeyHKUHEECATYCZDA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.49
Rot. Bonds8

About dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate (PubChem CID 11761103) has the molecular formula C18H20O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate
PubChem CID11761103
Molecular FormulaC18H20O6S2
Molecular Weight396.49 g/mol
Exact Mass396.07
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate
SMILESCOC(=O)C(CC(Cc1ccsc1)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H20O6S2/c1-23-17(19)16(18(20)24-2)11-15(10-13-8-9-25-12-13)26(21,22)14-6-4-3-5-7-14/h3-9,12,15-16H,10-11H2,1-2H3
InChIKeyHKUHEECATYCZDA-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
CID 103246488
2-(1-thiophen-3-ylpropan-2-ylcarbamoyl)benzoic acid
CID 61475052
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
3-(benzenesulfonylmethyl)thiophene
CID 14632150
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
methyl (2S,3R)-2-methyl-3-[(2-thiophen-3-ylacetyl)sulfamoyl]butanoate
CID 124841964
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate
CID 54187385
methyl 2-benzyl-3-oxobutanoate
CID 10679785
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate (CID 11761103) is dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate is COC(=O)C(CC(Cc1ccsc1)S(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate?
The InChIKey is HKUHEECATYCZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S2/c1-23-17(19)16(18(20)24-2)11-15(10-13-8-9-25-12-13)26(21,22)14-6-4-3-5-7-14/h3-9,12,15-16H,10-11H2,1-2H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate has a molecular weight of 396.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate is sourced from PubChem (CID 11761103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).