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

C23H19N5O3S — CID 91503262

IUPAC6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3ccc(O)c(OC)c3)ncnc2c1C#N
InChIInChI=1S/C23H19N5O3S/c1-3-31-18-7-5-4-6-15(18)21-16(11-24)20-22(32-21)23(26-13-25-20)28-27-12-14-8-9-17(29)19(10-14)30-2/h4-10,13,29H,3,12H2,1-2H3/b28-27+
InChIKeyUSWQKBBUJMLONY-BYYHNAKLSA-N
MW445.50 g/mol
LogP5.63
Rot. Bonds7

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

6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 91503262) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID91503262
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3ccc(O)c(OC)c3)ncnc2c1C#N
InChIInChI=1S/C23H19N5O3S/c1-3-31-18-7-5-4-6-15(18)21-16(11-24)20-22(32-21)23(26-13-25-20)28-27-12-14-8-9-17(29)19(10-14)30-2/h4-10,13,29H,3,12H2,1-2H3/b28-27+
InChIKeyUSWQKBBUJMLONY-BYYHNAKLSA-N
XLogP5.63
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91112261
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol
CID 91489453
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
6-(2-ethoxyphenyl)-4-[(5-methylfuran-2-yl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91065845
2-methoxy-4-[[(7-methylthieno[3,2-d]pyrimidin-4-yl)diazenyl]methyl]phenol
CID 90967645
5-[[[6-(4-aminophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91417576
5-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-1H-pyrimidine-2,4-dione
CID 91069918
methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 73038919
5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol
CID 90940228
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (CID 91503262) is 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(/N=N/Cc3ccc(O)c(OC)c3)ncnc2c1C#N.
What is the InChIKey of 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is USWQKBBUJMLONY-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-3-31-18-7-5-4-6-15(18)21-16(11-24)20-22(32-21)23(26-13-25-20)28-27-12-14-8-9-17(29)19(10-14)30-2/h4-10,13,29H,3,12H2,1-2H3/b28-27+.
What are the key properties of 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 445.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 91503262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).