3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile

C17H12F2N4O2S2 — CID 2727629

IUPAC3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(OC(F)F)cc3)c(N)c12
InChIInChI=1S/C17H12F2N4O2S2/c1-26-13-9(6-20)15(22)23-16-10(13)11(21)14(27-16)12(24)7-2-4-8(5-3-7)25-17(18)19/h2-5,17H,21H2,1H3,(H2,22,23)
InChIKeyLLLKHXUMEMSEOG-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.89
Rot. Bonds5

About 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 2727629) has the molecular formula C17H12F2N4O2S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID2727629
Molecular FormulaC17H12F2N4O2S2
Molecular Weight406.44 g/mol
Exact Mass406.04
IUPAC Name3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(OC(F)F)cc3)c(N)c12
InChIInChI=1S/C17H12F2N4O2S2/c1-26-13-9(6-20)15(22)23-16-10(13)11(21)14(27-16)12(24)7-2-4-8(5-3-7)25-17(18)19/h2-5,17H,21H2,1H3,(H2,22,23)
InChIKeyLLLKHXUMEMSEOG-UHFFFAOYSA-N
XLogP3.89
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile (CID 2727629) is 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile is CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(OC(F)F)cc3)c(N)c12.
What is the InChIKey of 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is LLLKHXUMEMSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2S2/c1-26-13-9(6-20)15(22)23-16-10(13)11(21)14(27-16)12(24)7-2-4-8(5-3-7)25-17(18)19/h2-5,17H,21H2,1H3,(H2,22,23).
What are the key properties of 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 406.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-[4-(difluoromethoxy)benzoyl]-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 2727629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).