[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C18H25NO6S2 — CID 55310963

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1cc(C)sc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S2/c1-4-19(14-7-8-27(23,24)11-14)17(21)10-25-18(22)6-5-16(20)15-9-12(2)26-13(15)3/h9,14H,4-8,10-11H2,1-3H3
InChIKeyRDPBWYWFSJBYMG-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.91
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 55310963) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID55310963
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1cc(C)sc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S2/c1-4-19(14-7-8-27(23,24)11-14)17(21)10-25-18(22)6-5-16(20)15-9-12(2)26-13(15)3/h9,14H,4-8,10-11H2,1-3H3
InChIKeyRDPBWYWFSJBYMG-UHFFFAOYSA-N
XLogP1.91
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55391647
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531529
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3572303
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306652
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 55310963) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is CCN(C(=O)COC(=O)CCC(=O)c1cc(C)sc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is RDPBWYWFSJBYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-4-19(14-7-8-27(23,24)11-14)17(21)10-25-18(22)6-5-16(20)15-9-12(2)26-13(15)3/h9,14H,4-8,10-11H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 415.53 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 55310963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).