2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

C20H15BrN2O2S2 — CID 53490227

IUPAC2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(Br)c3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C20H15BrN2O2S2/c1-25-16-7-5-15(6-8-16)23-19(24)18-17(9-10-26-18)22-20(23)27-12-13-3-2-4-14(21)11-13/h2-11H,12H2,1H3
InChIKeyXGOWCDOLRXHQDM-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.51
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 53490227) has the molecular formula C20H15BrN2O2S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID53490227
Molecular FormulaC20H15BrN2O2S2
Molecular Weight459.39 g/mol
Exact Mass457.98
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(Br)c3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C20H15BrN2O2S2/c1-25-16-7-5-15(6-8-16)23-19(24)18-17(9-10-26-18)22-20(23)27-12-13-3-2-4-14(21)11-13/h2-11H,12H2,1H3
InChIKeyXGOWCDOLRXHQDM-UHFFFAOYSA-N
XLogP5.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 53490227) is 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3cccc(Br)c3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XGOWCDOLRXHQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S2/c1-25-16-7-5-15(6-8-16)23-19(24)18-17(9-10-26-18)22-20(23)27-12-13-3-2-4-14(21)11-13/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 459.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53490227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).