(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol

C19H14F2N4O2S2 — CID 91396717

IUPAC(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol
SMILESOCc1ccsc1C/N=N/c1ncnc2sc(C(O)c3c(F)cccc3F)cc12
InChIInChI=1S/C19H14F2N4O2S2/c20-12-2-1-3-13(21)16(12)17(27)14-6-11-18(22-9-23-19(11)29-14)25-24-7-15-10(8-26)4-5-28-15/h1-6,9,17,26-27H,7-8H2/b25-24+
InChIKeyJZSFOEHEIVDCEL-OCOZRVBESA-N
MW432.48 g/mol
LogP4.89
Rot. Bonds6

About (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol

(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 91396717) has the molecular formula C19H14F2N4O2S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol
PubChem CID91396717
Molecular FormulaC19H14F2N4O2S2
Molecular Weight432.48 g/mol
Exact Mass432.05
IUPAC Name(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol
SMILESOCc1ccsc1C/N=N/c1ncnc2sc(C(O)c3c(F)cccc3F)cc12
InChIInChI=1S/C19H14F2N4O2S2/c20-12-2-1-3-13(21)16(12)17(27)14-6-11-18(22-9-23-19(11)29-14)25-24-7-15-10(8-26)4-5-28-15/h1-6,9,17,26-27H,7-8H2/b25-24+
InChIKeyJZSFOEHEIVDCEL-OCOZRVBESA-N
XLogP4.89
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol?
The IUPAC name of (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol (CID 91396717) is (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol?
The canonical SMILES for (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol is OCc1ccsc1C/N=N/c1ncnc2sc(C(O)c3c(F)cccc3F)cc12.
What is the InChIKey of (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol?
The InChIKey is JZSFOEHEIVDCEL-OCOZRVBESA-N. The full InChI is InChI=1S/C19H14F2N4O2S2/c20-12-2-1-3-13(21)16(12)17(27)14-6-11-18(22-9-23-19(11)29-14)25-24-7-15-10(8-26)4-5-28-15/h1-6,9,17,26-27H,7-8H2/b25-24+.
What are the key properties of (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol?
(2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 432.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[[3-(hydroxymethyl)thiophen-2-yl]methyldiazenyl]thieno[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 91396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).