[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H25NO4S — CID 7716020

IUPAC[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)cc2C1
InChIInChI=1S/C22H25NO4S/c1-15-7-8-18-17(13-15)14-19(28-18)22(25)27-20(16-5-3-2-4-6-16)21(24)23-9-11-26-12-10-23/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1
InChIKeySBACEDAGNZQRKE-FOIQADDNSA-N
MW399.51 g/mol
LogP3.63
Rot. Bonds4

About [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7716020) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7716020
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)cc2C1
InChIInChI=1S/C22H25NO4S/c1-15-7-8-18-17(13-15)14-19(28-18)22(25)27-20(16-5-3-2-4-6-16)21(24)23-9-11-26-12-10-23/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1
InChIKeySBACEDAGNZQRKE-FOIQADDNSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-acetylthiophene-2-carboxylate
CID 18123272
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978909
(2-morpholin-4-yl-2-oxo-1-phenylethyl) thiophene-2-carboxylate
CID 17446175
(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795242
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795241
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-(methoxymethyl)benzoate
CID 18199494
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8955360
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-cyanobenzoate
CID 18199101

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7716020) is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)cc2C1.
What is the InChIKey of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SBACEDAGNZQRKE-FOIQADDNSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-7-8-18-17(13-15)14-19(28-18)22(25)27-20(16-5-3-2-4-6-16)21(24)23-9-11-26-12-10-23/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1.
What are the key properties of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7716020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).