4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile

C16H14N4O2S2 — CID 51283390

IUPAC4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nc(N)c3ccsc3n2)cc1
InChIInChI=1S/C16H14N4O2S2/c17-7-10-1-3-12(4-2-10)22-8-11(21)9-24-16-19-14(18)13-5-6-23-15(13)20-16/h1-6,11,21H,8-9H2,(H2,18,19,20)
InChIKeyFXAMCTOFQFKKKB-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.68
Rot. Bonds6

About 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile

4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile (PubChem CID 51283390) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
PubChem CID51283390
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nc(N)c3ccsc3n2)cc1
InChIInChI=1S/C16H14N4O2S2/c17-7-10-1-3-12(4-2-10)22-8-11(21)9-24-16-19-14(18)13-5-6-23-15(13)20-16/h1-6,11,21H,8-9H2,(H2,18,19,20)
InChIKeyFXAMCTOFQFKKKB-UHFFFAOYSA-N
XLogP2.68
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile (CID 51283390) is 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nc(N)c3ccsc3n2)cc1.
What is the InChIKey of 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The InChIKey is FXAMCTOFQFKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c17-7-10-1-3-12(4-2-10)22-8-11(21)9-24-16-19-14(18)13-5-6-23-15(13)20-16/h1-6,11,21H,8-9H2,(H2,18,19,20).
What are the key properties of 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 51283390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).