3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C21H20FN3O2S — CID 110251115

IUPAC3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CCN(CC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2S/c22-14-5-7-15(8-6-14)24-18(26)12-25-10-9-13(11-25)19-16-3-1-2-4-17(16)28-20(19)21(23)27/h1-8,13H,9-12H2,(H2,23,27)(H,24,26)
InChIKeySYNGHOVJDLOOOP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110251115) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110251115
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CCN(CC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2S/c22-14-5-7-15(8-6-14)24-18(26)12-25-10-9-13(11-25)19-16-3-1-2-4-17(16)28-20(19)21(23)27/h1-8,13H,9-12H2,(H2,23,27)(H,24,26)
InChIKeySYNGHOVJDLOOOP-UHFFFAOYSA-N
XLogP3.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 95812672
N-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55130773
3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812497
N-(4-fluorophenyl)-2-(3-naphthalen-2-ylpyrrolidin-1-yl)acetamide
CID 70338702
2-[(3R)-3-aminopiperidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 102977214
2-(3-aminopiperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 61297951
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134233
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
2-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 43017477
N-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60967333
N-(4-fluorophenyl)-2-[3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 165434141
N-(4-fluorophenyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 155980853

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110251115) is 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is NC(=O)c1sc2ccccc2c1C1CCN(CC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SYNGHOVJDLOOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-14-5-7-15(8-6-14)24-18(26)12-25-10-9-13(11-25)19-16-3-1-2-4-17(16)28-20(19)21(23)27/h1-8,13H,9-12H2,(H2,23,27)(H,24,26).
What are the key properties of 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).