3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

C26H24N2O3S — CID 110162224

IUPAC3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(CN1CCCC1Cc1c(C(=O)O)sc2ccccc12)Nc1cccc2ccccc12
InChIInChI=1S/C26H24N2O3S/c29-24(27-22-12-5-8-17-7-1-2-10-19(17)22)16-28-14-6-9-18(28)15-21-20-11-3-4-13-23(20)32-25(21)26(30)31/h1-5,7-8,10-13,18H,6,9,14-16H2,(H,27,29)(H,30,31)
InChIKeyWAOSIKXTRICSMO-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.40
Rot. Bonds6

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

3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 110162224) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID110162224
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(CN1CCCC1Cc1c(C(=O)O)sc2ccccc12)Nc1cccc2ccccc12
InChIInChI=1S/C26H24N2O3S/c29-24(27-22-12-5-8-17-7-1-2-10-19(17)22)16-28-14-6-9-18(28)15-21-20-11-3-4-13-23(20)32-25(21)26(30)31/h1-5,7-8,10-13,18H,6,9,14-16H2,(H,27,29)(H,30,31)
InChIKeyWAOSIKXTRICSMO-UHFFFAOYSA-N
XLogP5.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110162219
3-[[1-[2-(4-butoxyanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110077699
2-[2-(hydroxymethyl)piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 110880917
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 111431815
3-[[(2R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 125024273
2-[2-(2-hydroxycyclohexyl)piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 119050828
2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 124744377
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
2-[1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61370730
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 62046547
2-(2-benzylpyrrolidin-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 51339357

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 110162224) is 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is O=C(CN1CCCC1Cc1c(C(=O)O)sc2ccccc12)Nc1cccc2ccccc12.
What is the InChIKey of 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WAOSIKXTRICSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-24(27-22-12-5-8-17-7-1-2-10-19(17)22)16-28-14-6-9-18(28)15-21-20-11-3-4-13-23(20)32-25(21)26(30)31/h1-5,7-8,10-13,18H,6,9,14-16H2,(H,27,29)(H,30,31).
What are the key properties of 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 444.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 110162224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).