[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C17H24N2O6S2 — CID 7808044

IUPAC[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCCCCN(C(=O)COC(=O)CNC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S2/c1-2-3-7-19(13-6-9-27(23,24)12-13)15(20)11-25-16(21)10-18-17(22)14-5-4-8-26-14/h4-5,8,13H,2-3,6-7,9-12H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyQINBQEAOTCJZQX-ZDUSSCGKSA-N
MW416.52 g/mol
LogP0.84
Rot. Bonds9

About [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 7808044) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID7808044
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Name[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCCCCN(C(=O)COC(=O)CNC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S2/c1-2-3-7-19(13-6-9-27(23,24)12-13)15(20)11-25-16(21)10-18-17(22)14-5-4-8-26-14/h4-5,8,13H,2-3,6-7,9-12H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyQINBQEAOTCJZQX-ZDUSSCGKSA-N
XLogP0.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808018
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363946
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[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-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 7808044) is [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is CCCCN(C(=O)COC(=O)CNC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is QINBQEAOTCJZQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O6S2/c1-2-3-7-19(13-6-9-27(23,24)12-13)15(20)11-25-16(21)10-18-17(22)14-5-4-8-26-14/h4-5,8,13H,2-3,6-7,9-12H2,1H3,(H,18,22)/t13-/m0/s1.
What are the key properties of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 416.52 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 7808044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).