methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate

C24H22N4O3S — CID 11698029

IUPACmethyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
SMILESCCOc1ccccc1-c1sc2c(N/N=C(\OC)c3ccc(C=O)cc3)ncnc2c1C
InChIInChI=1S/C24H22N4O3S/c1-4-31-19-8-6-5-7-18(19)21-15(2)20-22(32-21)23(26-14-25-20)27-28-24(30-3)17-11-9-16(13-29)10-12-17/h5-14H,4H2,1-3H3,(H,25,26,27)/b28-24-
InChIKeySCQWTAZZWDAVIE-COOPMVRXSA-N
MW446.53 g/mol
LogP5.30
Rot. Bonds7

About methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate

methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate (PubChem CID 11698029) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate.

Molecular Properties

Compound Namemethyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
PubChem CID11698029
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Namemethyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
SMILESCCOc1ccccc1-c1sc2c(N/N=C(\OC)c3ccc(C=O)cc3)ncnc2c1C
InChIInChI=1S/C24H22N4O3S/c1-4-31-19-8-6-5-7-18(19)21-15(2)20-22(32-21)23(26-14-25-20)27-28-24(30-3)17-11-9-16(13-29)10-12-17/h5-14H,4H2,1-3H3,(H,25,26,27)/b28-24-
InChIKeySCQWTAZZWDAVIE-COOPMVRXSA-N
XLogP5.30
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

methyl N-[7-cyano-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate
CID 73038919
4-[[[6-(2-ethoxyphenyl)-7-hydroxythieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 73033895
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-[2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 72996873
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methyl-1H-imidazol-4-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidin-7-ol
CID 135520310
7-methyl-6-(2-phenylmethoxyphenyl)-N-(pyridin-3-ylmethylideneamino)thieno[3,2-d]pyrimidin-4-amine
CID 152768332
6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11583533
6-(2-ethoxyphenyl)-4-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11632774
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
CID 11712112
4-(2-ethoxyphenyl)benzaldehyde
CID 62801534
4-[(E)-[[6-(4-methoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10202153

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The IUPAC name of methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate (CID 11698029) is methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate.
What is the SMILES notation for methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The canonical SMILES for methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate is CCOc1ccccc1-c1sc2c(N/N=C(\OC)c3ccc(C=O)cc3)ncnc2c1C.
What is the InChIKey of methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
The InChIKey is SCQWTAZZWDAVIE-COOPMVRXSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-4-31-19-8-6-5-7-18(19)21-15(2)20-22(32-21)23(26-14-25-20)27-28-24(30-3)17-11-9-16(13-29)10-12-17/h5-14H,4H2,1-3H3,(H,25,26,27)/b28-24-.
What are the key properties of methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate?
methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate has a molecular weight of 446.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[6-(2-ethoxyphenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]-4-formylbenzenecarbohydrazonate is sourced from PubChem (CID 11698029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).