[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C16H15Cl2NO3S — CID 8761706

IUPAC[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H15Cl2NO3S/c1-9(15(20)19-6-2-3-7-19)22-16(21)14-13(18)11-5-4-10(17)8-12(11)23-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyHSOCPENUUAYZST-SECBINFHSA-N
MW372.27 g/mol
LogP4.38
Rot. Bonds3

About [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 8761706) has the molecular formula C16H15Cl2NO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID8761706
Molecular FormulaC16H15Cl2NO3S
Molecular Weight372.27 g/mol
Exact Mass371.01
IUPAC Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H15Cl2NO3S/c1-9(15(20)19-6-2-3-7-19)22-16(21)14-13(18)11-5-4-10(17)8-12(11)23-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyHSOCPENUUAYZST-SECBINFHSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395258
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877271
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 41078521
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17396566
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55524833

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 8761706) is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1sc2cc(Cl)ccc2c1Cl)C(=O)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is HSOCPENUUAYZST-SECBINFHSA-N. The full InChI is InChI=1S/C16H15Cl2NO3S/c1-9(15(20)19-6-2-3-7-19)22-16(21)14-13(18)11-5-4-10(17)8-12(11)23-14/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 372.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).