ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

C19H16N4O4S2 — CID 15893031

IUPACethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2[nH]c1=O
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)12-6-11-13(21)15(29-18(11)23-16(12)25)14(24)10-5-9(7-20)17(28-3)22-8(10)2/h5-6H,4,21H2,1-3H3,(H,23,25)
InChIKeyJOTHZHNQIPOHFM-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 15893031) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
PubChem CID15893031
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Nameethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2[nH]c1=O
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)12-6-11-13(21)15(29-18(11)23-16(12)25)14(24)10-5-9(7-20)17(28-3)22-8(10)2/h5-6H,4,21H2,1-3H3,(H,23,25)
InChIKeyJOTHZHNQIPOHFM-UHFFFAOYSA-N
XLogP2.88
TPSA138.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (CID 15893031) is ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2[nH]c1=O.
What is the InChIKey of ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is JOTHZHNQIPOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-4-27-19(26)12-6-11-13(21)15(29-18(11)23-16(12)25)14(24)10-5-9(7-20)17(28-3)22-8(10)2/h5-6H,4,21H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(5-cyano-2-methyl-6-methylsulfanylpyridine-3-carbonyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 15893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).