(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid

C34H30O10S2 — CID 124914059

IUPAC(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)OCC(=O)OCCOC(=O)C[C@](C)(C(=O)O)c1ccc(C(=O)c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C34H30O10S2/c1-21(24-13-14-25(45-24)30(37)22-9-5-3-6-10-22)32(39)44-20-29(36)43-18-17-42-28(35)19-34(2,33(40)41)27-16-15-26(46-27)31(38)23-11-7-4-8-12-23/h3-16,21H,17-20H2,1-2H3,(H,40,41)/t21-,34+/m1/s1
InChIKeyVZZUAVGPVXDKQG-IFXFPORBSA-N
MW662.74 g/mol
LogP5.44
Rot. Bonds15

About (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid

(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid (PubChem CID 124914059) has the molecular formula C34H30O10S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid
PubChem CID124914059
Molecular FormulaC34H30O10S2
Molecular Weight662.74 g/mol
Exact Mass662.13
IUPAC Name(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)OCC(=O)OCCOC(=O)C[C@](C)(C(=O)O)c1ccc(C(=O)c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C34H30O10S2/c1-21(24-13-14-25(45-24)30(37)22-9-5-3-6-10-22)32(39)44-20-29(36)43-18-17-42-28(35)19-34(2,33(40)41)27-16-15-26(46-27)31(38)23-11-7-4-8-12-23/h3-16,21H,17-20H2,1-2H3,(H,40,41)/t21-,34+/m1/s1
InChIKeyVZZUAVGPVXDKQG-IFXFPORBSA-N
XLogP5.44
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyethoxy]acetyl]oxyethoxy]acetic acid
CID 124835675
methyl 2-(5-benzoylthiophen-2-yl)propanoate
CID 527330
(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid
CID 125121137
diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate
CID 11824542
[5-[(2S)-1-hydroxypropan-2-yl]thiophen-2-yl]-phenylmethanone
CID 151984178
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-(5-benzoylthiophen-2-yl)propanenitrile
CID 67369420
2-amino-2,3-dimethylbutanoic acid;diphenylmethanone
CID 174596221
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
(5-benzoylthiophen-2-yl)-phenylmethanone;boranuide
CID 158491316
5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid
CID 18961734
2-(5-benzoylthiophen-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)propanamide
CID 52916404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid (CID 124914059) is (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid is C[C@@H](C(=O)OCC(=O)OCCOC(=O)C[C@](C)(C(=O)O)c1ccc(C(=O)c2ccccc2)s1)c1ccc(C(=O)c2ccccc2)s1.
What is the InChIKey of (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid?
The InChIKey is VZZUAVGPVXDKQG-IFXFPORBSA-N. The full InChI is InChI=1S/C34H30O10S2/c1-21(24-13-14-25(45-24)30(37)22-9-5-3-6-10-22)32(39)44-20-29(36)43-18-17-42-28(35)19-34(2,33(40)41)27-16-15-26(46-27)31(38)23-11-7-4-8-12-23/h3-16,21H,17-20H2,1-2H3,(H,40,41)/t21-,34+/m1/s1.
What are the key properties of (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid?
(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid has a molecular weight of 662.74 g/mol, XLogP of 5.44, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 124914059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).