3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C16H15N3O2S — CID 135473388

IUPAC3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C
InChIInChI=1S/C16H15N3O2S/c1-9-10(2)22-15-14(9)16(21)19(11(3)18-15)17-8-12-4-6-13(20)7-5-12/h4-8,20H,1-3H3/b17-8+
InChIKeyWLULVCMRSKYBOA-CAOOACKPSA-N
MW313.38 g/mol
LogP2.97
Rot. Bonds2

About 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135473388) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID135473388
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C
InChIInChI=1S/C16H15N3O2S/c1-9-10(2)22-15-14(9)16(21)19(11(3)18-15)17-8-12-4-6-13(20)7-5-12/h4-8,20H,1-3H3/b17-8+
InChIKeyWLULVCMRSKYBOA-CAOOACKPSA-N
XLogP2.97
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 135473388) is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C.
What is the InChIKey of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WLULVCMRSKYBOA-CAOOACKPSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-9-10(2)22-15-14(9)16(21)19(11(3)18-15)17-8-12-4-6-13(20)7-5-12/h4-8,20H,1-3H3/b17-8+.
What are the key properties of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135473388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).