2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C23H16N4O2S — CID 138041583

IUPAC2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H16N4O2S/c1-15-25-22-20(19(14-30-22)16-8-4-2-5-9-16)23(28)27(15)24-12-18-13-29-21(26-18)17-10-6-3-7-11-17/h2-14H,1H3/b24-12+
InChIKeyKRGGLDSSEGLWFJ-WYMPLXKRSA-N
MW412.47 g/mol
LogP4.97
Rot. Bonds4

About 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138041583) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID138041583
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H16N4O2S/c1-15-25-22-20(19(14-30-22)16-8-4-2-5-9-16)23(28)27(15)24-12-18-13-29-21(26-18)17-10-6-3-7-11-17/h2-14H,1H3/b24-12+
InChIKeyKRGGLDSSEGLWFJ-WYMPLXKRSA-N
XLogP4.97
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 138041583) is 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KRGGLDSSEGLWFJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H16N4O2S/c1-15-25-22-20(19(14-30-22)16-8-4-2-5-9-16)23(28)27(15)24-12-18-13-29-21(26-18)17-10-6-3-7-11-17/h2-14H,1H3/b24-12+.
What are the key properties of 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138041583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).