3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid

C20H18FNO5S2 — CID 164708175

IUPAC3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCO[C@H](c3c(C(=O)O)sc4ccccc34)C2)ccc1F
InChIInChI=1S/C20H18FNO5S2/c1-12-10-13(6-7-15(12)21)29(25,26)22-8-9-27-16(11-22)18-14-4-2-3-5-17(14)28-19(18)20(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCRNFTLCGQFJCFB-INIZCTEOSA-N
MW435.50 g/mol
LogP3.81
Rot. Bonds4

About 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid

3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 164708175) has the molecular formula C20H18FNO5S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
PubChem CID164708175
Molecular FormulaC20H18FNO5S2
Molecular Weight435.50 g/mol
Exact Mass435.06
IUPAC Name3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCO[C@H](c3c(C(=O)O)sc4ccccc34)C2)ccc1F
InChIInChI=1S/C20H18FNO5S2/c1-12-10-13(6-7-15(12)21)29(25,26)22-8-9-27-16(11-22)18-14-4-2-3-5-17(14)28-19(18)20(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCRNFTLCGQFJCFB-INIZCTEOSA-N
XLogP3.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.81
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-[(2R)-4-(2,4,6-trimethylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708227
3-(4-cyclopentylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxylic acid
CID 164708196
methyl 4-[(2R)-2-(2-carbamoyl-1-benzothiophen-3-yl)morpholin-4-yl]sulfonylbenzoate
CID 164708224
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methylmorpholine
CID 52985823
3-[(2S)-4-acetylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 125023417
3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110089134
3-[(2R)-4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708198
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-[4-(benzenesulfonyl)morpholin-2-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130525
3-[(2R)-4-cyclopentylsulfonylmorpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619349

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 164708175) is 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCO[C@H](c3c(C(=O)O)sc4ccccc34)C2)ccc1F.
What is the InChIKey of 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is CRNFTLCGQFJCFB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FNO5S2/c1-12-10-13(6-7-15(12)21)29(25,26)22-8-9-27-16(11-22)18-14-4-2-3-5-17(14)28-19(18)20(23)24/h2-7,10,16H,8-9,11H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid?
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 164708175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).