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

C20H15N3O2S — CID 135558867

IUPAC3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H15N3O2S/c1-13-17(15-5-3-2-4-6-15)18-19(26-13)21-12-23(20(18)25)22-11-14-7-9-16(24)10-8-14/h2-12,24H,1H3/b22-11+
InChIKeyPBXKXUWGHDAQBQ-SSDVNMTOSA-N
MW361.43 g/mol
LogP4.02
Rot. Bonds3

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

3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135558867) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID135558867
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H15N3O2S/c1-13-17(15-5-3-2-4-6-15)18-19(26-13)21-12-23(20(18)25)22-11-14-7-9-16(24)10-8-14/h2-12,24H,1H3/b22-11+
InChIKeyPBXKXUWGHDAQBQ-SSDVNMTOSA-N
XLogP4.02
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.02
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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Related Compounds

3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9214185
4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate
CID 9214202
6-methyl-5-phenyl-3-[(E)-pyridin-3-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902460
3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8826298
3-[(2-hydroxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135770657
5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 2460288
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992186
5-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 146000556
5,6-dimethyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6863326
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
5,6-dimethyl-3-[(E)-(5-methylfuran-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902781

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 135558867) is 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PBXKXUWGHDAQBQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-13-17(15-5-3-2-4-6-15)18-19(26-13)21-12-23(20(18)25)22-11-14-7-9-16(24)10-8-14/h2-12,24H,1H3/b22-11+.
What are the key properties of 3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 361.43 g/mol, XLogP of 4.02, 3 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]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135558867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).