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

C20H14N4O5S — CID 3626453

IUPAC3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc([N+](=O)[O-])cc(C=Nn2cnc3scc(-c4ccccc4)c3c2=O)c1O
InChIInChI=1S/C20H14N4O5S/c1-29-16-8-14(24(27)28)7-13(18(16)25)9-22-23-11-21-19-17(20(23)26)15(10-30-19)12-5-3-2-4-6-12/h2-11,25H,1H3
InChIKeyYWSLECGWSDZSDH-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.63
Rot. Bonds5

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

3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3626453) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID3626453
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc([N+](=O)[O-])cc(C=Nn2cnc3scc(-c4ccccc4)c3c2=O)c1O
InChIInChI=1S/C20H14N4O5S/c1-29-16-8-14(24(27)28)7-13(18(16)25)9-22-23-11-21-19-17(20(23)26)15(10-30-19)12-5-3-2-4-6-12/h2-11,25H,1H3
InChIKeyYWSLECGWSDZSDH-UHFFFAOYSA-N
XLogP3.63
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 3626453) is 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is COc1cc([N+](=O)[O-])cc(C=Nn2cnc3scc(-c4ccccc4)c3c2=O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YWSLECGWSDZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5S/c1-29-16-8-14(24(27)28)7-13(18(16)25)9-22-23-11-21-19-17(20(23)26)15(10-30-19)12-5-3-2-4-6-12/h2-11,25H,1H3.
What are the key properties of 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3626453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).