5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol

C23H22N4O4S — CID 90940228

IUPAC5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol
SMILESCCOc1ccccc1-c1sc2cnc(/N=N/Cc3ccc(OC)c(O)c3)nc2c1OC
InChIInChI=1S/C23H22N4O4S/c1-4-31-17-8-6-5-7-15(17)22-21(30-3)20-19(32-22)13-24-23(26-20)27-25-12-14-9-10-18(29-2)16(28)11-14/h5-11,13,28H,4,12H2,1-3H3/b27-25+
InChIKeyAQSSTBLXPOOMGL-IMVLJIQESA-N
MW450.52 g/mol
LogP5.76
Rot. Bonds8

About 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol

5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol (PubChem CID 90940228) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol
PubChem CID90940228
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol
SMILESCCOc1ccccc1-c1sc2cnc(/N=N/Cc3ccc(OC)c(O)c3)nc2c1OC
InChIInChI=1S/C23H22N4O4S/c1-4-31-17-8-6-5-7-15(17)22-21(30-3)20-19(32-22)13-24-23(26-20)27-25-12-14-9-10-18(29-2)16(28)11-14/h5-11,13,28H,4,12H2,1-3H3/b27-25+
InChIKeyAQSSTBLXPOOMGL-IMVLJIQESA-N
XLogP5.76
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.76
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

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
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91300419
6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91503262
5-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
CID 160551262
2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 91144431
5-[[(6-iodothieno[3,2-d]pyrimidin-4-yl)diazenyl]methyl]-2-methoxyphenol
CID 90710184
(4-ethoxy-3-methoxyphenyl)methyl-pyridin-2-yldiazene
CID 91897824
2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenol
CID 130232591
5-[[[6-(4-aminophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
CID 91417576
(3,4-dimethoxyphenyl)methyl-(4-methyl-6-phenylpyrimidin-2-yl)diazene
CID 170922592

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol (CID 90940228) is 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol is CCOc1ccccc1-c1sc2cnc(/N=N/Cc3ccc(OC)c(O)c3)nc2c1OC.
What is the InChIKey of 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol?
The InChIKey is AQSSTBLXPOOMGL-IMVLJIQESA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-31-17-8-6-5-7-15(17)22-21(30-3)20-19(32-22)13-24-23(26-20)27-25-12-14-9-10-18(29-2)16(28)11-14/h5-11,13,28H,4,12H2,1-3H3/b27-25+.
What are the key properties of 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol?
5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol has a molecular weight of 450.52 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-(2-ethoxyphenyl)-7-methoxythieno[3,2-d]pyrimidin-2-yl]diazenyl]methyl]-2-methoxyphenol is sourced from PubChem (CID 90940228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).