3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C16H11BrN4OS — CID 135729426

IUPAC3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H11BrN4OS/c1-9-20-15-12(4-5-23-15)16(22)21(9)19-8-10-7-18-14-3-2-11(17)6-13(10)14/h2-8,18H,1H3/b19-8+
InChIKeyPSMORRJAAISXAS-UFWORHAWSA-N
MW387.26 g/mol
LogP3.89
Rot. Bonds2

About 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135729426) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID135729426
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC Name3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C16H11BrN4OS/c1-9-20-15-12(4-5-23-15)16(22)21(9)19-8-10-7-18-14-3-2-11(17)6-13(10)14/h2-8,18H,1H3/b19-8+
InChIKeyPSMORRJAAISXAS-UFWORHAWSA-N
XLogP3.89
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729444
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403
2-methyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9296302
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729425
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 135849959
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 135729426) is 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is Cc1nc2sccc2c(=O)n1/N=C/c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PSMORRJAAISXAS-UFWORHAWSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c1-9-20-15-12(4-5-23-15)16(22)21(9)19-8-10-7-18-14-3-2-11(17)6-13(10)14/h2-8,18H,1H3/b19-8+.
What are the key properties of 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 387.26 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135729426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).