ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

C16H22N4O5S2 — CID 95099173

IUPACethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCSCC3)cn2c1=O
InChIInChI=1S/C16H22N4O5S2/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(5-6-14(19)17-20)27(23,24)18-7-9-26-10-8-18/h5-6,11,13H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeySWHJWMHPGQNBEL-CYBMUJFWSA-N
MW414.51 g/mol
LogP0.75
Rot. Bonds6

About ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (PubChem CID 95099173) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
PubChem CID95099173
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Nameethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCSCC3)cn2c1=O
InChIInChI=1S/C16H22N4O5S2/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(5-6-14(19)17-20)27(23,24)18-7-9-26-10-8-18/h5-6,11,13H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeySWHJWMHPGQNBEL-CYBMUJFWSA-N
XLogP0.75
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The IUPAC name of ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (CID 95099173) is ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.
What is the SMILES notation for ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The canonical SMILES for ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is CCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCSCC3)cn2c1=O.
What is the InChIKey of ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The InChIKey is SWHJWMHPGQNBEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(5-6-14(19)17-20)27(23,24)18-7-9-26-10-8-18/h5-6,11,13H,3-4,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate has a molecular weight of 414.51 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is sourced from PubChem (CID 95099173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).