6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile

C24H21N5O4S — CID 90880383

IUPAC6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3cc(O)c(OC)c(OC)c3)ncnc2c1C#N
InChIInChI=1S/C24H21N5O4S/c1-4-33-18-8-6-5-7-15(18)22-16(11-25)20-23(34-22)24(27-13-26-20)29-28-12-14-9-17(30)21(32-3)19(10-14)31-2/h5-10,13,30H,4,12H2,1-3H3/b29-28+
InChIKeyQTRMZKLDYDRZBR-ZQHSETAFSA-N
MW475.53 g/mol
LogP5.64
Rot. Bonds8

About 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile

6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 90880383) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID90880383
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(/N=N/Cc3cc(O)c(OC)c(OC)c3)ncnc2c1C#N
InChIInChI=1S/C24H21N5O4S/c1-4-33-18-8-6-5-7-15(18)22-16(11-25)20-23(34-22)24(27-13-26-20)29-28-12-14-9-17(30)21(32-3)19(10-14)31-2/h5-10,13,30H,4,12H2,1-3H3/b29-28+
InChIKeyQTRMZKLDYDRZBR-ZQHSETAFSA-N
XLogP5.64
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-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
5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91300419
6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91452811
6-(2-ethoxyphenyl)-4-[(5-methylfuran-2-yl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
CID 91065845
[6-(2-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-(pyridin-3-ylmethyl)diazene
CID 91061860
5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol
CID 90940228
5-[[[6-(4-aminophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91417576
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile (CID 90880383) is 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(/N=N/Cc3cc(O)c(OC)c(OC)c3)ncnc2c1C#N.
What is the InChIKey of 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is QTRMZKLDYDRZBR-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-4-33-18-8-6-5-7-15(18)22-16(11-25)20-23(34-22)24(27-13-26-20)29-28-12-14-9-17(30)21(32-3)19(10-14)31-2/h5-10,13,30H,4,12H2,1-3H3/b29-28+.
What are the key properties of 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 475.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 90880383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).