3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

C26H30N2O4S — CID 110077699

IUPAC3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCOc1ccc(NC(=O)CN2CCCC2Cc2c(C(=O)O)sc3ccccc23)cc1
InChIInChI=1S/C26H30N2O4S/c1-2-3-15-32-20-12-10-18(11-13-20)27-24(29)17-28-14-6-7-19(28)16-22-21-8-4-5-9-23(21)33-25(22)26(30)31/h4-5,8-13,19H,2-3,6-7,14-17H2,1H3,(H,27,29)(H,30,31)
InChIKeyNEDKFVUBIDUTAE-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.42
Rot. Bonds10

About 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 110077699) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID110077699
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCOc1ccc(NC(=O)CN2CCCC2Cc2c(C(=O)O)sc3ccccc23)cc1
InChIInChI=1S/C26H30N2O4S/c1-2-3-15-32-20-12-10-18(11-13-20)27-24(29)17-28-14-6-7-19(28)16-22-21-8-4-5-9-23(21)33-25(22)26(30)31/h4-5,8-13,19H,2-3,6-7,14-17H2,1H3,(H,27,29)(H,30,31)
InChIKeyNEDKFVUBIDUTAE-UHFFFAOYSA-N
XLogP5.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 125024273
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 78942403
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 110921436
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
2-(azepan-1-yl)-N-(4-heptoxyphenyl)acetamide
CID 54814498

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 110077699) is 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is CCCCOc1ccc(NC(=O)CN2CCCC2Cc2c(C(=O)O)sc3ccccc23)cc1.
What is the InChIKey of 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NEDKFVUBIDUTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-2-3-15-32-20-12-10-18(11-13-20)27-24(29)17-28-14-6-7-19(28)16-22-21-8-4-5-9-23(21)33-25(22)26(30)31/h4-5,8-13,19H,2-3,6-7,14-17H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 466.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 110077699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).