2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate

C16H23NO5S3 — CID 132530367

IUPAC2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)OCCNc1c(OCC)c(=O)c1=O
InChIInChI=1S/C16H23NO5S3/c1-4-6-9-24-16(23)25-10(3)15(20)22-8-7-17-11-12(18)13(19)14(11)21-5-2/h10,17H,4-9H2,1-3H3
InChIKeyQLVDDLVMUSOTOW-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.58
Rot. Bonds11

About 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate

2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 132530367) has the molecular formula C16H23NO5S3 and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate
PubChem CID132530367
Molecular FormulaC16H23NO5S3
Molecular Weight405.56 g/mol
Exact Mass405.07
IUPAC Name2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)OCCNc1c(OCC)c(=O)c1=O
InChIInChI=1S/C16H23NO5S3/c1-4-6-9-24-16(23)25-10(3)15(20)22-8-7-17-11-12(18)13(19)14(11)21-5-2/h10,17H,4-9H2,1-3H3
InChIKeyQLVDDLVMUSOTOW-UHFFFAOYSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
2-trimethylsilylethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 102365144
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate
CID 118531797
(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate
CID 88961821
2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 132522487
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
CID 59294185

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate (CID 132530367) is 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate is CCCCSC(=S)SC(C)C(=O)OCCNc1c(OCC)c(=O)c1=O.
What is the InChIKey of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is QLVDDLVMUSOTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S3/c1-4-6-9-24-16(23)25-10(3)15(20)22-8-7-17-11-12(18)13(19)14(11)21-5-2/h10,17H,4-9H2,1-3H3.
What are the key properties of 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 405.56 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethyl 2-butylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 132530367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).