2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C32H31NO7S4 — CID 158187824

IUPAC2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(O)C(O)(c1cccs1)c1cccs1.O=C(O[C@@H]1CCN(CCOc2ccccc2)C1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C22H23NO4S2.C10H8O3S2/c24-21(22(25,19-8-4-14-28-19)20-9-5-15-29-20)27-18-10-11-23(16-18)12-13-26-17-6-2-1-3-7-17;11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h1-9,14-15,18,25H,10-13,16H2;1-6,13H,(H,11,12)/t18-;/m1./s1
InChIKeyFZJAUFNHIMTBEI-GMUIIQOCSA-N
MW669.87 g/mol
LogP5.87
Rot. Bonds11

About 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 158187824) has the molecular formula C32H31NO7S4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID158187824
Molecular FormulaC32H31NO7S4
Molecular Weight669.87 g/mol
Exact Mass669.10
IUPAC Name2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(O)C(O)(c1cccs1)c1cccs1.O=C(O[C@@H]1CCN(CCOc2ccccc2)C1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C22H23NO4S2.C10H8O3S2/c24-21(22(25,19-8-4-14-28-19)20-9-5-15-29-20)27-18-10-11-23(16-18)12-13-26-17-6-2-1-3-7-17;11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h1-9,14-15,18,25H,10-13,16H2;1-6,13H,(H,11,12)/t18-;/m1./s1
InChIKeyFZJAUFNHIMTBEI-GMUIIQOCSA-N
XLogP5.87
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11756556
[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245
[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 18443102
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate
CID 11568843
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
(4-methyl-1-phenoxydecan-5-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122603841
2-[(1S,2S,4R,5R)-7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]acetic acid
CID 59773318

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 158187824) is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(O)C(O)(c1cccs1)c1cccs1.O=C(O[C@@H]1CCN(CCOc2ccccc2)C1)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is FZJAUFNHIMTBEI-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H23NO4S2.C10H8O3S2/c24-21(22(25,19-8-4-14-28-19)20-9-5-15-29-20)27-18-10-11-23(16-18)12-13-26-17-6-2-1-3-7-17;11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h1-9,14-15,18,25H,10-13,16H2;1-6,13H,(H,11,12)/t18-;/m1./s1.
What are the key properties of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 669.87 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 158187824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).