diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate

C24H30N2O8S2 — CID 11533938

IUPACdiethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate
SMILESCCOC(=O)C(CC(CC(C#N)OC(=O)c1ccccc1)SC(=S)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C24H30N2O8S2/c1-5-31-21(29)24(26-16(4)27,22(30)32-6-2)14-19(36-23(35)33-7-3)13-18(15-25)34-20(28)17-11-9-8-10-12-17/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,26,27)
InChIKeyROLNQGNJDDUJNC-UHFFFAOYSA-N
MW538.64 g/mol
LogP2.94
Rot. Bonds13

About diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate

diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate (PubChem CID 11533938) has the molecular formula C24H30N2O8S2 and a molecular weight of 538.64 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate
PubChem CID11533938
Molecular FormulaC24H30N2O8S2
Molecular Weight538.64 g/mol
Exact Mass538.14
IUPAC Namediethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate
SMILESCCOC(=O)C(CC(CC(C#N)OC(=O)c1ccccc1)SC(=S)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C24H30N2O8S2/c1-5-31-21(29)24(26-16(4)27,22(30)32-6-2)14-19(36-23(35)33-7-3)13-18(15-25)34-20(28)17-11-9-8-10-12-17/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,26,27)
InChIKeyROLNQGNJDDUJNC-UHFFFAOYSA-N
XLogP2.94
TPSA141.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-2-[5-(2,4-difluorophenyl)-2-ethoxycarbothioylsulfanyl-5-oxopentyl]propanedioate
CID 11813470
diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102394914
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
(1-ethoxyethenylamino) benzoate
CID 123459166
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
CID 132943135

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate (CID 11533938) is diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate is CCOC(=O)C(CC(CC(C#N)OC(=O)c1ccccc1)SC(=S)OCC)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate?
The InChIKey is ROLNQGNJDDUJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O8S2/c1-5-31-21(29)24(26-16(4)27,22(30)32-6-2)14-19(36-23(35)33-7-3)13-18(15-25)34-20(28)17-11-9-8-10-12-17/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,26,27).
What are the key properties of diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate?
diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate has a molecular weight of 538.64 g/mol, XLogP of 2.94, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4-benzoyloxy-4-cyano-2-ethoxycarbothioylsulfanylbutyl)propanedioate is sourced from PubChem (CID 11533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).