5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C19H13N3O4S — CID 135676172

IUPAC5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C19H13N3O4S/c23-14-7-6-12(16(24)17(14)25)8-21-22-10-20-18-15(19(22)26)13(9-27-18)11-4-2-1-3-5-11/h1-10,23-25H/b21-8+
InChIKeyZFAAARYFJDCGOF-ODCIPOBUSA-N
MW379.40 g/mol
LogP3.12
Rot. Bonds3

About 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 135676172) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID135676172
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C19H13N3O4S/c23-14-7-6-12(16(24)17(14)25)8-21-22-10-20-18-15(19(22)26)13(9-27-18)11-4-2-1-3-5-11/h1-10,23-25H/b21-8+
InChIKeyZFAAARYFJDCGOF-ODCIPOBUSA-N
XLogP3.12
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 135676172) is 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZFAAARYFJDCGOF-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-14-7-6-12(16(24)17(14)25)8-21-22-10-20-18-15(19(22)26)13(9-27-18)11-4-2-1-3-5-11/h1-10,23-25H/b21-8+.
What are the key properties of 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135676172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).