3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide

C22H24N2O4S2 — CID 164708227

IUPAC3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)c(C)c1
InChIInChI=1S/C22H24N2O4S2/c1-13-10-14(2)21(15(3)11-13)30(26,27)24-8-9-28-17(12-24)19-16-6-4-5-7-18(16)29-20(19)22(23)25/h4-7,10-11,17H,8-9,12H2,1-3H3,(H2,23,25)/t17-/m0/s1
InChIKeyHDWHUVQAQKUTQM-KRWDZBQOSA-N
MW444.58 g/mol
LogP3.69
Rot. Bonds4

About 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide

3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 164708227) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID164708227
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)c(C)c1
InChIInChI=1S/C22H24N2O4S2/c1-13-10-14(2)21(15(3)11-13)30(26,27)24-8-9-28-17(12-24)19-16-6-4-5-7-18(16)29-20(19)22(23)25/h4-7,10-11,17H,8-9,12H2,1-3H3,(H2,23,25)/t17-/m0/s1
InChIKeyHDWHUVQAQKUTQM-KRWDZBQOSA-N
XLogP3.69
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708202
3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
CID 110089169
methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
CID 164708224
3-[4-(oxan-4-ylsulfonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 154997106
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 164708175
3-[(2R)-4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708198
3-(4-cyclopentylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxylic acid
CID 164708196
3-[(2R)-4-[(2-methylpyrazol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618919
3-[(2R)-4-cyclopentylsulfonylmorpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619349
3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 125023417
3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619412
3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95830336

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide (CID 164708227) is 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCO[C@H](c3c(C(N)=O)sc4ccccc34)C2)c(C)c1.
What is the InChIKey of 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HDWHUVQAQKUTQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-13-10-14(2)21(15(3)11-13)30(26,27)24-8-9-28-17(12-24)19-16-6-4-5-7-18(16)29-20(19)22(23)25/h4-7,10-11,17H,8-9,12H2,1-3H3,(H2,23,25)/t17-/m0/s1.
What are the key properties of 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide?
3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 164708227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).