6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile

C23H19N5O2S — CID 91112261

IUPAC6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3cccc(OC)c3)ncnc2c1C#N
InChIInChI=1S/C23H19N5O2S/c1-3-30-19-10-5-4-9-17(19)21-18(12-24)20-22(31-21)23(26-14-25-20)28-27-13-15-7-6-8-16(11-15)29-2/h4-11,14H,3,13H2,1-2H3/b28-27+
InChIKeyGPJYIBNWNLYAGA-BYYHNAKLSA-N
MW429.51 g/mol
LogP5.92
Rot. Bonds7

About 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile

6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 91112261) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID91112261
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3cccc(OC)c3)ncnc2c1C#N
InChIInChI=1S/C23H19N5O2S/c1-3-30-19-10-5-4-9-17(19)21-18(12-24)20-22(31-21)23(26-14-25-20)28-27-13-15-7-6-8-16(11-15)29-2/h4-11,14H,3,13H2,1-2H3/b28-27+
InChIKeyGPJYIBNWNLYAGA-BYYHNAKLSA-N
XLogP5.92
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
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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Related Compounds

6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91503262
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 91144431
6-(2-ethoxyphenyl)-4-[(5-methylfuran-2-yl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91065845
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol
CID 91489453
[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-(pyridin-3-ylmethyl)diazene
CID 91397560
6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91452811
5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91300419
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
4-[[[6-(3-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 90906572
methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 73038919
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11632774

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (CID 91112261) is 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(/N=N/Cc3cccc(OC)c3)ncnc2c1C#N.
What is the InChIKey of 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GPJYIBNWNLYAGA-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-3-30-19-10-5-4-9-17(19)21-18(12-24)20-22(31-21)23(26-14-25-20)28-27-13-15-7-6-8-16(11-15)29-2/h4-11,14H,3,13H2,1-2H3/b28-27+.
What are the key properties of 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 429.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 91112261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).