1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C15H14FNO3S — CID 43355489

IUPAC1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCCC2C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S/c1-8-12-9(16)4-2-6-11(12)21-13(8)14(18)17-7-3-5-10(17)15(19)20/h2,4,6,10H,3,5,7H2,1H3,(H,19,20)
InChIKeyYBPGNCLBIIWKLM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43355489) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43355489
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCCC2C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S/c1-8-12-9(16)4-2-6-11(12)21-13(8)14(18)17-7-3-5-10(17)15(19)20/h2,4,6,10H,3,5,7H2,1H3,(H,19,20)
InChIKeyYBPGNCLBIIWKLM-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
[(2R)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97002963
4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 119216837
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 79512169
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
(2R)-1-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922581
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 43355489) is 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1c(C(=O)N2CCCC2C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YBPGNCLBIIWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-8-12-9(16)4-2-6-11(12)21-13(8)14(18)17-7-3-5-10(17)15(19)20/h2,4,6,10H,3,5,7H2,1H3,(H,19,20).
What are the key properties of 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).