1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18FNO4S — CID 119256508

IUPAC1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-17(16(21)22)6-7-19(9-17)15(20)14-10(8-23-2)13-11(18)4-3-5-12(13)24-14/h3-5H,6-9H2,1-2H3,(H,21,22)
InChIKeyAVPCJOWWHIPQHZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256508) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256508
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2cccc(F)c12
InChIInChI=1S/C17H18FNO4S/c1-17(16(21)22)6-7-19(9-17)15(20)14-10(8-23-2)13-11(18)4-3-5-12(13)24-14/h3-5H,6-9H2,1-2H3,(H,21,22)
InChIKeyAVPCJOWWHIPQHZ-UHFFFAOYSA-N
XLogP3.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686191
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256508) is 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is COCc1c(C(=O)N2CCC(C)(C(=O)O)C2)sc2cccc(F)c12.
What is the InChIKey of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AVPCJOWWHIPQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-17(16(21)22)6-7-19(9-17)15(20)14-10(8-23-2)13-11(18)4-3-5-12(13)24-14/h3-5H,6-9H2,1-2H3,(H,21,22).
What are the key properties of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).