methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate

C21H20N2O6S2 — CID 164708224

IUPACmethyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1
InChIInChI=1S/C21H20N2O6S2/c1-28-21(25)13-6-8-14(9-7-13)31(26,27)23-10-11-29-16(12-23)18-15-4-2-3-5-17(15)30-19(18)20(22)24/h2-9,16H,10-12H2,1H3,(H2,22,24)/t16-/m0/s1
InChIKeyWWKBKKLRPQWNRU-INIZCTEOSA-N
MW460.53 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate

methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate (PubChem CID 164708224) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
PubChem CID164708224
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Namemethyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1
InChIInChI=1S/C21H20N2O6S2/c1-28-21(25)13-6-8-14(9-7-13)31(26,27)23-10-11-29-16(12-23)18-15-4-2-3-5-17(15)30-19(18)20(22)24/h2-9,16H,10-12H2,1H3,(H2,22,24)/t16-/m0/s1
InChIKeyWWKBKKLRPQWNRU-INIZCTEOSA-N
XLogP2.55
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

3-[(2R)-4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708198
3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708227
3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
CID 110089169
3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 154997106
3-[(2R)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708202
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 164708175
3-[(2R)-4-cyclopentylsulfonylmorpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619349
3-(4-cyclopentylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxylic acid
CID 164708196
3-[4-(benzenesulfonyl)morpholin-2-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130525
3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 125023417
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
3-(4-acetylmorpholin-2-yl)-N-tert-butyl-1-benzothiophene-2-carboxamide
CID 110251688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate (CID 164708224) is methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate?
The InChIKey is WWKBKKLRPQWNRU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-28-21(25)13-6-8-14(9-7-13)31(26,27)23-10-11-29-16(12-23)18-15-4-2-3-5-17(15)30-19(18)20(22)24/h2-9,16H,10-12H2,1H3,(H2,22,24)/t16-/m0/s1.
What are the key properties of methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate?
methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate has a molecular weight of 460.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 164708224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).