[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C20H21ClFNO5S2 — CID 46824292

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H21ClFNO5S2/c21-18-15-6-5-12(22)9-16(15)29-19(18)20(25)28-10-17(24)23(13-3-1-2-4-13)14-7-8-30(26,27)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2
InChIKeyJCMYUEMKHMBCJD-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.81
Rot. Bonds5

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 46824292) has the molecular formula C20H21ClFNO5S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID46824292
Molecular FormulaC20H21ClFNO5S2
Molecular Weight473.98 g/mol
Exact Mass473.05
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H21ClFNO5S2/c21-18-15-6-5-12(22)9-16(15)29-19(18)20(25)28-10-17(24)23(13-3-1-2-4-13)14-7-8-30(26,27)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2
InChIKeyJCMYUEMKHMBCJD-UHFFFAOYSA-N
XLogP3.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529166
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[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] 4-bromobenzoate
CID 42978566

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 46824292) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is JCMYUEMKHMBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO5S2/c21-18-15-6-5-12(22)9-16(15)29-19(18)20(25)28-10-17(24)23(13-3-1-2-4-13)14-7-8-30(26,27)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 473.98 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46824292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).