[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

C16H16ClNO4S — CID 2391052

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)NC[C@H]1CCCO1
InChIInChI=1S/C16H16ClNO4S/c17-14-11-5-1-2-6-12(11)23-15(14)16(20)22-9-13(19)18-8-10-4-3-7-21-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)/t10-/m1/s1
InChIKeyWJLJUXFKIRPGLR-SNVBAGLBSA-N
MW353.83 g/mol
LogP3.01
Rot. Bonds5

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2391052) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2391052
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)NC[C@H]1CCCO1
InChIInChI=1S/C16H16ClNO4S/c17-14-11-5-1-2-6-12(11)23-15(14)16(20)22-9-13(19)18-8-10-4-3-7-21-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)/t10-/m1/s1
InChIKeyWJLJUXFKIRPGLR-SNVBAGLBSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
CID 2362130
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553374
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,2-diphenylacetate
CID 16523743
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2514715
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2391052) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WJLJUXFKIRPGLR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c17-14-11-5-1-2-6-12(11)23-15(14)16(20)22-9-13(19)18-8-10-4-3-7-21-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 353.83 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).