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

C25H28N2O3S — CID 125024273

IUPAC3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(C(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)c1cccc(C)c1
InChIInChI=1S/C25H28N2O3S/c1-3-27(19-9-6-8-17(2)14-19)23(28)16-26-13-7-10-18(26)15-21-20-11-4-5-12-22(20)31-24(21)25(29)30/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyZEDWNDKIEGEWLB-GOSISDBHSA-N
MW436.58 g/mol
LogP4.97
Rot. Bonds7

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

3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 125024273) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID125024273
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(C(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)c1cccc(C)c1
InChIInChI=1S/C25H28N2O3S/c1-3-27(19-9-6-8-17(2)14-19)23(28)16-26-13-7-10-18(26)15-21-20-11-4-5-12-22(20)31-24(21)25(29)30/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyZEDWNDKIEGEWLB-GOSISDBHSA-N
XLogP4.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
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-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110162219
3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812497
3-[(3S)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812498
3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110077699
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
N-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-phenylacetamide
CID 60690329
N-ethyl-3-(2-ethylpiperidin-1-yl)-N-(3-methylphenyl)-3-oxopropanamide
CID 108952293
(2S)-1-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 28510403
N-ethyl-N-(4-fluorophenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62732355
N-ethyl-N-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942428
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 111496521

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 125024273) is 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is CCN(C(=O)CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)c1cccc(C)c1.
What is the InChIKey of 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZEDWNDKIEGEWLB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-27(19-9-6-8-17(2)14-19)23(28)16-26-13-7-10-18(26)15-21-20-11-4-5-12-22(20)31-24(21)25(29)30/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 436.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 125024273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).