[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol

C19H15FN4OS2 — CID 91307745

IUPAC[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol
SMILESOCc1ccsc1C/N=N/c1ncnc2sc(Cc3ccccc3F)cc12
InChIInChI=1S/C19H15FN4OS2/c20-16-4-2-1-3-12(16)7-14-8-15-18(21-11-22-19(15)27-14)24-23-9-17-13(10-25)5-6-26-17/h1-6,8,11,25H,7,9-10H2/b24-23+
InChIKeyOWBDBMFURMDCSD-WCWDXBQESA-N
MW398.49 g/mol
LogP5.26
Rot. Bonds6

About [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol

[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol (PubChem CID 91307745) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol.

Molecular Properties

Compound Name[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol
PubChem CID91307745
Molecular FormulaC19H15FN4OS2
Molecular Weight398.49 g/mol
Exact Mass398.07
IUPAC Name[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol
SMILESOCc1ccsc1C/N=N/c1ncnc2sc(Cc3ccccc3F)cc12
InChIInChI=1S/C19H15FN4OS2/c20-16-4-2-1-3-12(16)7-14-8-15-18(21-11-22-19(15)27-14)24-23-9-17-13(10-25)5-6-26-17/h1-6,8,11,25H,7,9-10H2/b24-23+
InChIKeyOWBDBMFURMDCSD-WCWDXBQESA-N
XLogP5.26
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol?
The IUPAC name of [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol (CID 91307745) is [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol.
What is the SMILES notation for [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol?
The canonical SMILES for [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol is OCc1ccsc1C/N=N/c1ncnc2sc(Cc3ccccc3F)cc12.
What is the InChIKey of [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol?
The InChIKey is OWBDBMFURMDCSD-WCWDXBQESA-N. The full InChI is InChI=1S/C19H15FN4OS2/c20-16-4-2-1-3-12(16)7-14-8-15-18(21-11-22-19(15)27-14)24-23-9-17-13(10-25)5-6-26-17/h1-6,8,11,25H,7,9-10H2/b24-23+.
What are the key properties of [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol?
[2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol has a molecular weight of 398.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[6-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-yl]diazenyl]methyl]thiophen-3-yl]methanol is sourced from PubChem (CID 91307745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).