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

C15H14FNO4S — CID 119216837

IUPAC4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO4S/c1-8-12-9(16)3-2-4-11(12)22-13(8)14(18)17-5-6-21-7-10(17)15(19)20/h2-4,10H,5-7H2,1H3,(H,19,20)
InChIKeyFQYPYGCCUAFEKA-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.27
Rot. Bonds2

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

4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (PubChem CID 119216837) has the molecular formula C15H14FNO4S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
PubChem CID119216837
Molecular FormulaC15H14FNO4S
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO4S/c1-8-12-9(16)3-2-4-11(12)22-13(8)14(18)17-5-6-21-7-10(17)15(19)20/h2-4,10H,5-7H2,1H3,(H,19,20)
InChIKeyFQYPYGCCUAFEKA-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
(3S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513715
4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylic acid
CID 107013662
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(3S)-4-(3-methylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513592
[(2R)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97002963
4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]morpholine-3-carboxylic acid
CID 120521758
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
(3R)-4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 125150119
4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 119215888
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid (CID 119216837) is 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOCC2C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is FQYPYGCCUAFEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-8-12-9(16)3-2-4-11(12)22-13(8)14(18)17-5-6-21-7-10(17)15(19)20/h2-4,10H,5-7H2,1H3,(H,19,20).
What are the key properties of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid?
4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 119216837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).