methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate

C24H19N5O3S — CID 73038919

IUPACmethyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
SMILESCCOc1ccccc1-c1sc2c(NN=C(OC)c3ccc(C=O)cc3)ncnc2c1C#N
InChIInChI=1S/C24H19N5O3S/c1-3-32-19-7-5-4-6-17(19)21-18(12-25)20-22(33-21)23(27-14-26-20)28-29-24(31-2)16-10-8-15(13-30)9-11-16/h4-11,13-14H,3H2,1-2H3,(H,26,27,28)
InChIKeySAODNFGBFBTCEC-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.86
Rot. Bonds7

About methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate

methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate (PubChem CID 73038919) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate.

Molecular Properties

Compound Namemethyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
PubChem CID73038919
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Namemethyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
SMILESCCOc1ccccc1-c1sc2c(NN=C(OC)c3ccc(C=O)cc3)ncnc2c1C#N
InChIInChI=1S/C24H19N5O3S/c1-3-32-19-7-5-4-6-17(19)21-18(12-25)20-22(33-21)23(27-14-26-20)28-29-24(31-2)16-10-8-15(13-30)9-11-16/h4-11,13-14H,3H2,1-2H3,(H,26,27,28)
InChIKeySAODNFGBFBTCEC-UHFFFAOYSA-N
XLogP4.86
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate with MolForge

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Related Compounds

methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 11698029
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
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11632774
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
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-methylthiophen-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 11567741
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
6-(2-ethoxyphenyl)-4-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
6-(2-ethoxyphenyl)-4-[(3-hydroxy-4,5-dimethoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 90880383
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The IUPAC name of methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate (CID 73038919) is methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate.
What is the SMILES notation for methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The canonical SMILES for methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate is CCOc1ccccc1-c1sc2c(NN=C(OC)c3ccc(C=O)cc3)ncnc2c1C#N.
What is the InChIKey of methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The InChIKey is SAODNFGBFBTCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-3-32-19-7-5-4-6-17(19)21-18(12-25)20-22(33-21)23(27-14-26-20)28-29-24(31-2)16-10-8-15(13-30)9-11-16/h4-11,13-14H,3H2,1-2H3,(H,26,27,28).
What are the key properties of methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate has a molecular weight of 457.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate is sourced from PubChem (CID 73038919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).