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

C21H15BrN2O3S2 — CID 5052920

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H15BrN2O3S2/c1-27-16-8-6-15(7-9-16)24-20(26)19-17(10-11-28-19)23-21(24)29-12-18(25)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3
InChIKeyAABRUNRYAQCROJ-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.19
Rot. Bonds6

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

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 5052920) has the molecular formula C21H15BrN2O3S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID5052920
Molecular FormulaC21H15BrN2O3S2
Molecular Weight487.40 g/mol
Exact Mass485.97
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C21H15BrN2O3S2/c1-27-16-8-6-15(7-9-16)24-20(26)19-17(10-11-28-19)23-21(24)29-12-18(25)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3
InChIKeyAABRUNRYAQCROJ-UHFFFAOYSA-N
XLogP5.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429
1-[2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39346501
2-[3-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 20917907
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 5052920) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AABRUNRYAQCROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3S2/c1-27-16-8-6-15(7-9-16)24-20(26)19-17(10-11-28-19)23-21(24)29-12-18(25)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 487.40 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5052920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).