4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid

C14H12FNO4S — CID 81115536

IUPAC4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cc3ccc(F)cc3s2)CCO1
InChIInChI=1S/C14H12FNO4S/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-10(7-16)14(18)19/h1-2,5-6,10H,3-4,7H2,(H,18,19)
InChIKeyDMRCNUJLZZSFPW-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.97
Rot. Bonds2

About 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid

4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid (PubChem CID 81115536) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
PubChem CID81115536
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cc3ccc(F)cc3s2)CCO1
InChIInChI=1S/C14H12FNO4S/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-10(7-16)14(18)19/h1-2,5-6,10H,3-4,7H2,(H,18,19)
InChIKeyDMRCNUJLZZSFPW-UHFFFAOYSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 78945682
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
(2R)-4-[5-(4-fluorophenyl)thiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 124704099
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carbothioamide
CID 81115576
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821
(6-fluoro-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874928
4-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]morpholine-2-carboxylic acid
CID 119239535
4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979974
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79076647

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid (CID 81115536) is 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2cc3ccc(F)cc3s2)CCO1.
What is the InChIKey of 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is DMRCNUJLZZSFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-10(7-16)14(18)19/h1-2,5-6,10H,3-4,7H2,(H,18,19).
What are the key properties of 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 81115536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).