ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate

C18H16N4O2S — CID 23775054

IUPACethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2c1N
InChIInChI=1S/C18H16N4O2S/c1-3-24-18(23)15-14(20)13-12(10-6-4-9(2)5-7-10)11(8-19)16(21)22-17(13)25-15/h4-7H,3,20H2,1-2H3,(H2,21,22)
InChIKeyRJDFLEQDBINAJM-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.48
Rot. Bonds3

About ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate

ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 23775054) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID23775054
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Nameethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2c1N
InChIInChI=1S/C18H16N4O2S/c1-3-24-18(23)15-14(20)13-12(10-6-4-9(2)5-7-10)11(8-19)16(21)22-17(13)25-15/h4-7H,3,20H2,1-2H3,(H2,21,22)
InChIKeyRJDFLEQDBINAJM-UHFFFAOYSA-N
XLogP3.48
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
CID 23971329
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970218
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(2-methylbutan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914302
3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 3360132
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23970118
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914346
3,6-diamino-5-cyano-N-[(4-methylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23942252
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970171
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate (CID 23775054) is ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2c1N.
What is the InChIKey of ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RJDFLEQDBINAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-3-24-18(23)15-14(20)13-12(10-6-4-9(2)5-7-10)11(8-19)16(21)22-17(13)25-15/h4-7H,3,20H2,1-2H3,(H2,21,22).
What are the key properties of ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate?
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 23775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).