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

C20H14BrN3OS — CID 2237864

IUPAC3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3OS/c1-13-23-19-18(17(12-26-19)15-5-3-2-4-6-15)20(25)24(13)22-11-14-7-9-16(21)10-8-14/h2-12H,1H3
InChIKeyVAVSVSHDXLMRMK-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.08
Rot. Bonds3

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

3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2237864) has the molecular formula C20H14BrN3OS and a molecular weight of 424.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2237864
Molecular FormulaC20H14BrN3OS
Molecular Weight424.32 g/mol
Exact Mass423.00
IUPAC Name3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3OS/c1-13-23-19-18(17(12-26-19)15-5-3-2-4-6-15)20(25)24(13)22-11-14-7-9-16(21)10-8-14/h2-12H,1H3
InChIKeyVAVSVSHDXLMRMK-UHFFFAOYSA-N
XLogP5.08
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate
CID 6900977
2-methyl-5-phenyl-3-[(E)-(2-phenyl-1,3-oxazol-4-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 138041583
3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
N,N-dimethyl-N'-[2-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methanimidamide
CID 6301048
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 2237864) is 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1nc2scc(-c3ccccc3)c2c(=O)n1N=Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VAVSVSHDXLMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3OS/c1-13-23-19-18(17(12-26-19)15-5-3-2-4-6-15)20(25)24(13)22-11-14-7-9-16(21)10-8-14/h2-12H,1H3.
What are the key properties of 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2237864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).