3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C15H12BrFN2OS — CID 7885649

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1C
InChIInChI=1S/C15H12BrFN2OS/c1-8-9(2)21-14-13(8)15(20)19(7-18-14)6-10-3-4-11(16)5-12(10)17/h3-5,7H,6H2,1-2H3
InChIKeyFAKCQJHJXVTTTD-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.02
Rot. Bonds2

About 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7885649) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7885649
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1C
InChIInChI=1S/C15H12BrFN2OS/c1-8-9(2)21-14-13(8)15(20)19(7-18-14)6-10-3-4-11(16)5-12(10)17/h3-5,7H,6H2,1-2H3
InChIKeyFAKCQJHJXVTTTD-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885759
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8576831
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607
3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 49151163
3-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 94385950
3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51086565
6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one
CID 43447734
N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7885649) is 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1C.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FAKCQJHJXVTTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-8-9(2)21-14-13(8)15(20)19(7-18-14)6-10-3-4-11(16)5-12(10)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 367.24 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7885649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).