3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C13H10BrN3OS — CID 103350053

IUPAC3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1cc(Br)cc(Cn2cnc3sccc3c2=O)c1
InChIInChI=1S/C13H10BrN3OS/c14-9-3-8(4-10(15)5-9)6-17-7-16-12-11(13(17)18)1-2-19-12/h1-5,7H,6,15H2
InChIKeyYSYPNUWJKQWMPI-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.85
Rot. Bonds2

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

3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 103350053) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID103350053
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1cc(Br)cc(Cn2cnc3sccc3c2=O)c1
InChIInChI=1S/C13H10BrN3OS/c14-9-3-8(4-10(15)5-9)6-17-7-16-12-11(13(17)18)1-2-19-12/h1-5,7H,6,15H2
InChIKeyYSYPNUWJKQWMPI-UHFFFAOYSA-N
XLogP2.85
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18195406
3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207639
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852
3-[(4-pyrazol-1-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 42092857
3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55036937
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
CID 63577338
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207128
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
3-[2-(3-aminopyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 63316363
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
CID 63641232
3-[[4-(ethylamino)-2-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 79251879
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38866791

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 103350053) is 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is Nc1cc(Br)cc(Cn2cnc3sccc3c2=O)c1.
What is the InChIKey of 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YSYPNUWJKQWMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-9-3-8(4-10(15)5-9)6-17-7-16-12-11(13(17)18)1-2-19-12/h1-5,7H,6,15H2.
What are the key properties of 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.21 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 103350053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).