4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid

C14H12FNO3S2 — CID 78979974

IUPAC4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H12FNO3S2/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-7-10(16)14(18)19/h1-2,5-6,10H,3-4,7H2,(H,18,19)
InChIKeyASPASMZURUPTBB-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.68
Rot. Bonds2

About 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979974) has the molecular formula C14H12FNO3S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78979974
Molecular FormulaC14H12FNO3S2
Molecular Weight325.39 g/mol
Exact Mass325.02
IUPAC Name4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H12FNO3S2/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-7-10(16)14(18)19/h1-2,5-6,10H,3-4,7H2,(H,18,19)
InChIKeyASPASMZURUPTBB-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821
3-(5-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172251
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
4-(5-ethyl-4-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980348
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 81115536
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 102679182
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 82901000
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 78979974) is 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ASPASMZURUPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S2/c15-9-2-1-8-5-12(21-11(8)6-9)13(17)16-3-4-20-7-10(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)thiomorpholine-3-carboxylic acid?
4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 2.68, 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)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).