4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol

C16H15N5O4S — CID 135702223

IUPAC4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H15N5O4S/c1-8-9(2)26-16-13(8)15(17-7-18-16)20-19-6-10-4-11(21(23)24)14(22)12(5-10)25-3/h4-7,22H,1-3H3,(H,17,18,20)/b19-6+
InChIKeyCTZFCLXLFBJOFA-KPSZGOFPSA-N
MW373.39 g/mol
LogP3.38
Rot. Bonds5

About 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol

4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (PubChem CID 135702223) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
PubChem CID135702223
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H15N5O4S/c1-8-9(2)26-16-13(8)15(17-7-18-16)20-19-6-10-4-11(21(23)24)14(22)12(5-10)25-3/h4-7,22H,1-3H3,(H,17,18,20)/b19-6+
InChIKeyCTZFCLXLFBJOFA-KPSZGOFPSA-N
XLogP3.38
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7452229
2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 3785592
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
N-[4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 6272660
1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 136732910
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 6218691
4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135608137
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (CID 135702223) is 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is CTZFCLXLFBJOFA-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-8-9(2)26-16-13(8)15(17-7-18-16)20-19-6-10-4-11(21(23)24)14(22)12(5-10)25-3/h4-7,22H,1-3H3,(H,17,18,20)/b19-6+.
What are the key properties of 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 373.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 135702223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).