[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C17H17Cl2NO4S — CID 2568600

IUPAC[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)C[C@@H](C)O1
InChIInChI=1S/C17H17Cl2NO4S/c1-9-6-20(7-10(2)24-9)14(21)8-23-17(22)16-15(19)12-4-3-11(18)5-13(12)25-16/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyPAPCWVRBKCJACW-NXEZZACHSA-N
MW402.30 g/mol
LogP4.00
Rot. Bonds3

About [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2568600) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2568600
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)C[C@@H](C)O1
InChIInChI=1S/C17H17Cl2NO4S/c1-9-6-20(7-10(2)24-9)14(21)8-23-17(22)16-15(19)12-4-3-11(18)5-13(12)25-16/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyPAPCWVRBKCJACW-NXEZZACHSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509056
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
(3-chloro-6-methyl-1-benzothiophen-2-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 27764428
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23987704
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2362091
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3545684
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2568600) is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is C[C@@H]1CN(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)C[C@@H](C)O1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is PAPCWVRBKCJACW-NXEZZACHSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-9-6-20(7-10(2)24-9)14(21)8-23-17(22)16-15(19)12-4-3-11(18)5-13(12)25-16/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 402.30 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2568600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).