[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H27NO6S2 — CID 55318622

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO6S2/c22-17(18-7-4-11-28-18)8-9-20(24)27-13-19(23)21(15-5-2-1-3-6-15)16-10-12-29(25,26)14-16/h4,7,11,15-16H,1-3,5-6,8-10,12-14H2
InChIKeyORDBRJGCRBRZNU-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.60
Rot. Bonds8

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 55318622) has the molecular formula C20H27NO6S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID55318622
Molecular FormulaC20H27NO6S2
Molecular Weight441.57 g/mol
Exact Mass441.13
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO6S2/c22-17(18-7-4-11-28-18)8-9-20(24)27-13-19(23)21(15-5-2-1-3-6-15)16-10-12-29(25,26)14-16/h4,7,11,15-16H,1-3,5-6,8-10,12-14H2
InChIKeyORDBRJGCRBRZNU-UHFFFAOYSA-N
XLogP2.60
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55391647
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 55442785
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602691
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808018
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 55318622) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is ORDBRJGCRBRZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S2/c22-17(18-7-4-11-28-18)8-9-20(24)27-13-19(23)21(15-5-2-1-3-6-15)16-10-12-29(25,26)14-16/h4,7,11,15-16H,1-3,5-6,8-10,12-14H2.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 441.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 55318622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).