3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid

C19H20N2O4S3 — CID 139687271

IUPAC3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2cccs2)c(Cc2cccnc2)s1
InChIInChI=1S/C19H20N2O4S3/c22-18(23)6-5-16-12-15(17(27-16)11-14-3-1-8-20-13-14)7-9-21-28(24,25)19-4-2-10-26-19/h1-4,8,10,12-13,21H,5-7,9,11H2,(H,22,23)
InChIKeyCGUAKIOUDOHHTE-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.33
Rot. Bonds10

About 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid

3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid (PubChem CID 139687271) has the molecular formula C19H20N2O4S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid
PubChem CID139687271
Molecular FormulaC19H20N2O4S3
Molecular Weight436.58 g/mol
Exact Mass436.06
IUPAC Name3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2cccs2)c(Cc2cccnc2)s1
InChIInChI=1S/C19H20N2O4S3/c22-18(23)6-5-16-12-15(17(27-16)11-14-3-1-8-20-13-14)7-9-21-28(24,25)19-4-2-10-26-19/h1-4,8,10,12-13,21H,5-7,9,11H2,(H,22,23)
InChIKeyCGUAKIOUDOHHTE-UHFFFAOYSA-N
XLogP3.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
N-[2-(2-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
CID 110605316
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 5310371
5-chloro-4-nitro-N-(2-pyridin-3-ylethyl)thiophene-2-sulfonamide
CID 112729910
4-amino-N-(2-pyridin-3-ylethyl)thiophene-2-sulfonamide
CID 61298806
4,4-dimethyl-6-(thiophen-2-ylsulfonylamino)hexanoic acid
CID 65285268
3-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115339339
N-(4-phenylbutyl)thiophene-2-sulfonamide
CID 3802488
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
N-[2-(3,4-dichlorophenyl)ethyl]thiophene-2-sulfonamide
CID 3810708
N-[2-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 9301774

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid (CID 139687271) is 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2cccs2)c(Cc2cccnc2)s1.
What is the InChIKey of 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid?
The InChIKey is CGUAKIOUDOHHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S3/c22-18(23)6-5-16-12-15(17(27-16)11-14-3-1-8-20-13-14)7-9-21-28(24,25)19-4-2-10-26-19/h1-4,8,10,12-13,21H,5-7,9,11H2,(H,22,23).
What are the key properties of 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid?
3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid has a molecular weight of 436.58 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-3-ylmethyl)-4-[2-(thiophen-2-ylsulfonylamino)ethyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 139687271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).