3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid

C20H16N2O4S2 — CID 23018513

IUPAC3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1csc2ccccc12)NS(=O)(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O4S2/c23-20(24)18(11-14-12-27-19-6-2-1-5-16(14)19)22-28(25,26)15-7-8-17-13(10-15)4-3-9-21-17/h1-10,12,18,22H,11H2,(H,23,24)
InChIKeyOUEMUNYURXMYKV-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.42
Rot. Bonds6

About 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid

3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid (PubChem CID 23018513) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid
PubChem CID23018513
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1csc2ccccc12)NS(=O)(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O4S2/c23-20(24)18(11-14-12-27-19-6-2-1-5-16(14)19)22-28(25,26)15-7-8-17-13(10-15)4-3-9-21-17/h1-10,12,18,22H,11H2,(H,23,24)
InChIKeyOUEMUNYURXMYKV-UHFFFAOYSA-N
XLogP3.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide
CID 87927388
N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide
CID 10007892
N-[4-[1-(1-benzothiophen-3-yl)propan-2-ylsulfamoyl]phenyl]acetamide
CID 121023413
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
CID 167874244
(2S)-N,3-dihydroxy-2-(quinolin-7-ylsulfonylamino)propanamide
CID 90948921
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
CID 69234538
2-[(4-chlorophenyl)sulfonylamino]-N-quinolin-6-ylpropanamide
CID 50740349
N-(1-benzothiophen-3-ylmethyl)quinolin-3-amine
CID 62699615
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid (CID 23018513) is 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid is O=C(O)C(Cc1csc2ccccc12)NS(=O)(=O)c1ccc2ncccc2c1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid?
The InChIKey is OUEMUNYURXMYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c23-20(24)18(11-14-12-27-19-6-2-1-5-16(14)19)22-28(25,26)15-7-8-17-13(10-15)4-3-9-21-17/h1-10,12,18,22H,11H2,(H,23,24).
What are the key properties of 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid?
3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 23018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).