3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

C23H23FN2O3S — CID 110162219

IUPAC3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(F)cccc1NC(=O)CN1CCCC1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C23H23FN2O3S/c1-14-18(24)8-4-9-19(14)25-21(27)13-26-11-5-6-15(26)12-17-16-7-2-3-10-20(16)30-22(17)23(28)29/h2-4,7-10,15H,5-6,11-13H2,1H3,(H,25,27)(H,28,29)
InChIKeyJWRDKTZZKSXQGC-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.69
Rot. Bonds6

About 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 110162219) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID110162219
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1c(F)cccc1NC(=O)CN1CCCC1Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C23H23FN2O3S/c1-14-18(24)8-4-9-19(14)25-21(27)13-26-11-5-6-15(26)12-17-16-7-2-3-10-20(16)30-22(17)23(28)29/h2-4,7-10,15H,5-6,11-13H2,1H3,(H,25,27)(H,28,29)
InChIKeyJWRDKTZZKSXQGC-UHFFFAOYSA-N
XLogP4.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110162224
3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110077699
3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 125024273
N-(2-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490988
N-(2-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928583
N-(2-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684580
N-(2,3-dimethylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490252
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
N-(3-chloro-2-methylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928402
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 62046547
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
N-(2,3-dimethylphenyl)-2-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 17464926

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 110162219) is 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is Cc1c(F)cccc1NC(=O)CN1CCCC1Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is JWRDKTZZKSXQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-14-18(24)8-4-9-19(14)25-21(27)13-26-11-5-6-15(26)12-17-16-7-2-3-10-20(16)30-22(17)23(28)29/h2-4,7-10,15H,5-6,11-13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 110162219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).