[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C19H21NO6S2 — CID 55379181

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21NO6S2/c1-13-5-8-17(27-13)15(21)12-26-19(22)14-6-7-16(25-2)18(11-14)28(23,24)20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyNSIOTOVKFMKUKX-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.89
Rot. Bonds7

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55379181) has the molecular formula C19H21NO6S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55379181
Molecular FormulaC19H21NO6S2
Molecular Weight423.51 g/mol
Exact Mass423.08
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21NO6S2/c1-13-5-8-17(27-13)15(21)12-26-19(22)14-6-7-16(25-2)18(11-14)28(23,24)20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyNSIOTOVKFMKUKX-UHFFFAOYSA-N
XLogP2.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2102172
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 43023211
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 55379181) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NSIOTOVKFMKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S2/c1-13-5-8-17(27-13)15(21)12-26-19(22)14-6-7-16(25-2)18(11-14)28(23,24)20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 423.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55379181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).