6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile

C21H17N5O2S — CID 11632774

IUPAC6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(N/N=C/c3ccc(C)o3)ncnc2c1C#N
InChIInChI=1S/C21H17N5O2S/c1-3-27-17-7-5-4-6-15(17)19-16(10-22)18-20(29-19)21(24-12-23-18)26-25-11-14-9-8-13(2)28-14/h4-9,11-12H,3H2,1-2H3,(H,23,24,26)/b25-11+
InChIKeyZQCSCMNTOROQRZ-OPEKNORGSA-N
MW403.47 g/mol
LogP4.98
Rot. Bonds6

About 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile

6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 11632774) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID11632774
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(N/N=C/c3ccc(C)o3)ncnc2c1C#N
InChIInChI=1S/C21H17N5O2S/c1-3-27-17-7-5-4-6-15(17)19-16(10-22)18-20(29-19)21(24-12-23-18)26-25-11-14-9-8-13(2)28-14/h4-9,11-12H,3H2,1-2H3,(H,23,24,26)/b25-11+
InChIKeyZQCSCMNTOROQRZ-OPEKNORGSA-N
XLogP4.98
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11583533
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
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-methylthiophen-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11567741
6-(2-ethoxyphenyl)-4-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11711188
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
6-(2-ethoxyphenyl)-4-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
6-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91112261
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
6-(2-ethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 91503262
methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 11698029

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile (CID 11632774) is 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(N/N=C/c3ccc(C)o3)ncnc2c1C#N.
What is the InChIKey of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ZQCSCMNTOROQRZ-OPEKNORGSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-3-27-17-7-5-4-6-15(17)19-16(10-22)18-20(29-19)21(24-12-23-18)26-25-11-14-9-8-13(2)28-14/h4-9,11-12H,3H2,1-2H3,(H,23,24,26)/b25-11+.
What are the key properties of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 403.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 11632774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).