4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C22H21FN2O3S — CID 102558139

IUPAC4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCN(c3ccc(C)cc3)C2=O)sc2cccc(F)c12
InChIInChI=1S/C22H21FN2O3S/c1-13-6-8-14(9-7-13)25-11-10-17(22(25)27)24-21(26)20-15(12-28-2)19-16(23)4-3-5-18(19)29-20/h3-9,17H,10-12H2,1-2H3,(H,24,26)
InChIKeyXYWJUFFKAAMXBA-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.03
Rot. Bonds5

About 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 102558139) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID102558139
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCN(c3ccc(C)cc3)C2=O)sc2cccc(F)c12
InChIInChI=1S/C22H21FN2O3S/c1-13-6-8-14(9-7-13)25-11-10-17(22(25)27)24-21(26)20-15(12-28-2)19-16(23)4-3-5-18(19)29-20/h3-9,17H,10-12H2,1-2H3,(H,24,26)
InChIKeyXYWJUFFKAAMXBA-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55745574
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-fluoro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55958767
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 111661572
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
CID 55902863

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 102558139) is 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC2CCN(c3ccc(C)cc3)C2=O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XYWJUFFKAAMXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-13-6-8-14(9-7-13)25-11-10-17(22(25)27)24-21(26)20-15(12-28-2)19-16(23)4-3-5-18(19)29-20/h3-9,17H,10-12H2,1-2H3,(H,24,26).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).