2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

C23H20BrFN2OS2 — CID 126121170

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C23H20BrFN2OS2/c1-3-4-19-14(2)20-21(30-19)26-23(29-13-15-5-7-16(24)8-6-15)27(22(20)28)18-11-9-17(25)10-12-18/h5-12H,3-4,13H2,1-2H3
InChIKeyQPOLJCAYGZEOOX-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.90
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126121170) has the molecular formula C23H20BrFN2OS2 and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126121170
Molecular FormulaC23H20BrFN2OS2
Molecular Weight503.46 g/mol
Exact Mass502.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C23H20BrFN2OS2/c1-3-4-19-14(2)20-21(30-19)26-23(29-13-15-5-7-16(24)8-6-15)27(22(20)28)18-11-9-17(25)10-12-18/h5-12H,3-4,13H2,1-2H3
InChIKeyQPOLJCAYGZEOOX-UHFFFAOYSA-N
XLogP6.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126119100
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122088
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126121170) is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(F)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QPOLJCAYGZEOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2OS2/c1-3-4-19-14(2)20-21(30-19)26-23(29-13-15-5-7-16(24)8-6-15)27(22(20)28)18-11-9-17(25)10-12-18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 503.46 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126121170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).