[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H29NO6S — CID 55322272

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCCCN(C(=O)COC(=O)/C=C/c1ccccc1OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S/c1-3-5-13-22(18-12-14-29(25,26)16-18)20(23)15-28-21(24)11-10-17-8-6-7-9-19(17)27-4-2/h6-11,18H,3-5,12-16H2,1-2H3/b11-10+
InChIKeyYCPIPPQHFPZYQJ-ZHACJKMWSA-N
MW423.53 g/mol
LogP2.46
Rot. Bonds10

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 55322272) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID55322272
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCCCN(C(=O)COC(=O)/C=C/c1ccccc1OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S/c1-3-5-13-22(18-12-14-29(25,26)16-18)20(23)15-28-21(24)11-10-17-8-6-7-9-19(17)27-4-2/h6-11,18H,3-5,12-16H2,1-2H3/b11-10+
InChIKeyYCPIPPQHFPZYQJ-ZHACJKMWSA-N
XLogP2.46
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
CID 43044491
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 55322272) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCCCN(C(=O)COC(=O)/C=C/c1ccccc1OCC)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is YCPIPPQHFPZYQJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-3-5-13-22(18-12-14-29(25,26)16-18)20(23)15-28-21(24)11-10-17-8-6-7-9-19(17)27-4-2/h6-11,18H,3-5,12-16H2,1-2H3/b11-10+.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 423.53 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).