N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide

C20H20FN2OS+ — CID 9488582

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H19FN2OS/c21-16-6-7-18-15(10-16)11-19(25-18)20(24)22-17-8-9-23(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17H,8-9,12-13H2,(H,22,24)/p+1/t17-/m0/s1
InChIKeyYVZKKONHQCILIY-KRWDZBQOSA-O
MW355.46 g/mol
LogP2.63
Rot. Bonds4

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 9488582) has the molecular formula C20H20FN2OS+ and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID9488582
Molecular FormulaC20H20FN2OS+
Molecular Weight355.46 g/mol
Exact Mass355.13
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H19FN2OS/c21-16-6-7-18-15(10-16)11-19(25-18)20(24)22-17-8-9-23(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17H,8-9,12-13H2,(H,22,24)/p+1/t17-/m0/s1
InChIKeyYVZKKONHQCILIY-KRWDZBQOSA-O
XLogP2.63
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3-dimethylcyclopentyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114550317
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488636
N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 19008852
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-chloropyridine-2-carboxamide
CID 9488578
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 112804142
5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391508
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide (CID 9488582) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is YVZKKONHQCILIY-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H19FN2OS/c21-16-6-7-18-15(10-16)11-19(25-18)20(24)22-17-8-9-23(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17H,8-9,12-13H2,(H,22,24)/p+1/t17-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9488582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).