ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate

C26H27NO3S — CID 11419111

IUPACethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(CC(=O)N(Cc1ccccc1)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H27NO3S/c1-2-30-26(29)24(31-23-16-10-5-11-17-23)18-25(28)27(19-21-12-6-3-7-13-21)20-22-14-8-4-9-15-22/h3-17,24H,2,18-20H2,1H3
InChIKeyPNAQNJZHKLKZNG-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.33
Rot. Bonds10

About ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate

ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate (PubChem CID 11419111) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate
PubChem CID11419111
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Nameethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(CC(=O)N(Cc1ccccc1)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H27NO3S/c1-2-30-26(29)24(31-23-16-10-5-11-17-23)18-25(28)27(19-21-12-6-3-7-13-21)20-22-14-8-4-9-15-22/h3-17,24H,2,18-20H2,1H3
InChIKeyPNAQNJZHKLKZNG-UHFFFAOYSA-N
XLogP5.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate
CID 2766338
[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate
CID 10642853
[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11092190
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate
CID 166437090
Ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 3424180
Ethyl 4-[2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 3425324
Ethyl 4-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 4197385
ethyl 4-[(2S)-2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 7264895
ethyl 4-[(2R)-2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 7264897
N,N-dibenzyl-2-[5-oxo-2,2-bis(trifluoromethyl)-1,3-oxathiolan-4-yl]acetamide
CID 12110520
N,N-dibenzyl-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271789

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate (CID 11419111) is ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate is CCOC(=O)C(CC(=O)N(Cc1ccccc1)Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate?
The InChIKey is PNAQNJZHKLKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-2-30-26(29)24(31-23-16-10-5-11-17-23)18-25(28)27(19-21-12-6-3-7-13-21)20-22-14-8-4-9-15-22/h3-17,24H,2,18-20H2,1H3.
What are the key properties of ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate?
ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate has a molecular weight of 433.57 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 11419111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).