diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate

C23H29F2NO7S2 — CID 11813470

IUPACdiethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate
SMILESCCOC(=O)C(CC(CCC(=O)c1ccc(F)cc1F)SC(=S)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H29F2NO7S2/c1-5-31-20(29)23(26-14(4)27,21(30)32-6-2)13-16(35-22(34)33-7-3)9-11-19(28)17-10-8-15(24)12-18(17)25/h8,10,12,16H,5-7,9,11,13H2,1-4H3,(H,26,27)
InChIKeyBDKIZJYXBXSLAD-UHFFFAOYSA-N
MW533.62 g/mol
LogP3.74
Rot. Bonds13

About diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate

diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate (PubChem CID 11813470) has the molecular formula C23H29F2NO7S2 and a molecular weight of 533.62 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate
PubChem CID11813470
Molecular FormulaC23H29F2NO7S2
Molecular Weight533.62 g/mol
Exact Mass533.14
IUPAC Namediethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate
SMILESCCOC(=O)C(CC(CCC(=O)c1ccc(F)cc1F)SC(=S)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H29F2NO7S2/c1-5-31-20(29)23(26-14(4)27,21(30)32-6-2)13-16(35-22(34)33-7-3)9-11-19(28)17-10-8-15(24)12-18(17)25/h8,10,12,16H,5-7,9,11,13H2,1-4H3,(H,26,27)
InChIKeyBDKIZJYXBXSLAD-UHFFFAOYSA-N
XLogP3.74
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [5-(2,4-difluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
CID 15863567
diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate
CID 11533938
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102394914
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60589390
3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
CID 116557890
N-(1-amino-2-methylpropan-2-yl)-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrochloride
CID 119524438
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate (CID 11813470) is diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate is CCOC(=O)C(CC(CCC(=O)c1ccc(F)cc1F)SC(=S)OCC)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate?
The InChIKey is BDKIZJYXBXSLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO7S2/c1-5-31-20(29)23(26-14(4)27,21(30)32-6-2)13-16(35-22(34)33-7-3)9-11-19(28)17-10-8-15(24)12-18(17)25/h8,10,12,16H,5-7,9,11,13H2,1-4H3,(H,26,27).
What are the key properties of diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate?
diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate has a molecular weight of 533.62 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate is sourced from PubChem (CID 11813470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).