3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C15H12N4O5S — CID 135729442

IUPAC3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3sccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O5S/c1-8-17-14-10(3-4-25-14)15(21)18(8)16-7-9-5-11(19(22)23)13(20)12(6-9)24-2/h3-7,20H,1-2H3
InChIKeyWSVBVOCEJIOKSK-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.27
Rot. Bonds4

About 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135729442) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID135729442
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3sccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H12N4O5S/c1-8-17-14-10(3-4-25-14)15(21)18(8)16-7-9-5-11(19(22)23)13(20)12(6-9)24-2/h3-7,20H,1-2H3
InChIKeyWSVBVOCEJIOKSK-UHFFFAOYSA-N
XLogP2.27
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
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'}

Analyze 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729425
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068267
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729444
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid
CID 126291315
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068200
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 23352028
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873969
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292894

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 135729442) is 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is COc1cc(C=Nn2c(C)nc3sccc3c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WSVBVOCEJIOKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-8-17-14-10(3-4-25-14)15(21)18(8)16-7-9-5-11(19(22)23)13(20)12(6-9)24-2/h3-7,20H,1-2H3.
What are the key properties of 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135729442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).