4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate

C19H12N5O3S- — CID 7735261

IUPAC4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N\Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C19H13N5O3S/c25-16-7-6-14(24(26)27)8-13(16)9-22-23-18-17-15(12-4-2-1-3-5-12)10-28-19(17)21-11-20-18/h1-11,25H,(H,20,21,23)/p-1/b22-9-
InChIKeyXSDBJAWXNHDIEZ-AFPJDJCSSA-M
MW390.40 g/mol
LogP3.79
Rot. Bonds5

About 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate

4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate (PubChem CID 7735261) has the molecular formula C19H12N5O3S- and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
PubChem CID7735261
Molecular FormulaC19H12N5O3S-
Molecular Weight390.40 g/mol
Exact Mass390.07
IUPAC Name4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N\Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C19H13N5O3S/c25-16-7-6-14(24(26)27)8-13(16)9-22-23-18-17-15(12-4-2-1-3-5-12)10-28-19(17)21-11-20-18/h1-11,25H,(H,20,21,23)/p-1/b22-9-
InChIKeyXSDBJAWXNHDIEZ-AFPJDJCSSA-M
XLogP3.79
TPSA116.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5193732
N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5166577
4-bromo-2-[(E)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135651752
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 10522535
N-[(2-chloro-8-methylquinolin-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 3332290
4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 28850520
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 135651634
N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635775
2-methoxy-4-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3640732
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 135651619
N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 6886819

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate?
The IUPAC name of 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate (CID 7735261) is 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N\Nc2ncnc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate?
The InChIKey is XSDBJAWXNHDIEZ-AFPJDJCSSA-M. The full InChI is InChI=1S/C19H13N5O3S/c25-16-7-6-14(24(26)27)8-13(16)9-22-23-18-17-15(12-4-2-1-3-5-12)10-28-19(17)21-11-20-18/h1-11,25H,(H,20,21,23)/p-1/b22-9-.
What are the key properties of 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate?
4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate has a molecular weight of 390.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 7735261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).