5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide

C21H21FN2OS — CID 55996331

IUPAC5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2CCN(c3ccccc3)C2)sc2ccc(F)cc12
InChIInChI=1S/C21H21FN2OS/c1-14-18-11-16(22)7-8-19(18)26-20(14)21(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyJTOAURPDNKCGMH-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.61
Rot. Bonds4

About 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide

5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 55996331) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID55996331
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2CCN(c3ccccc3)C2)sc2ccc(F)cc12
InChIInChI=1S/C21H21FN2OS/c1-14-18-11-16(22)7-8-19(18)26-20(14)21(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyJTOAURPDNKCGMH-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618
5-fluoro-3-methyl-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119460953
4,5-dimethyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 38442776
5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 97012170
5-fluoro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119510947
2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 167801766
5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 35201071
4-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 47026987
5-bromo-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 47055377

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 55996331) is 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC2CCN(c3ccccc3)C2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JTOAURPDNKCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-14-18-11-16(22)7-8-19(18)26-20(14)21(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,25).
What are the key properties of 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide?
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55996331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).