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

C14H11BrN2O3S2 — CID 24578383

IUPAC3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O3S2/c15-10-1-3-11(4-2-10)22(19,20)8-6-17-9-16-12-5-7-21-13(12)14(17)18/h1-5,7,9H,6,8H2
InChIKeyCMIKBGOMDRYSQU-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.69
Rot. Bonds4

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

3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 24578383) has the molecular formula C14H11BrN2O3S2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID24578383
Molecular FormulaC14H11BrN2O3S2
Molecular Weight399.29 g/mol
Exact Mass397.94
IUPAC Name3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O3S2/c15-10-1-3-11(4-2-10)22(19,20)8-6-17-9-16-12-5-7-21-13(12)14(17)18/h1-5,7,9H,6,8H2
InChIKeyCMIKBGOMDRYSQU-UHFFFAOYSA-N
XLogP2.69
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one (CID 24578383) is 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CMIKBGOMDRYSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S2/c15-10-1-3-11(4-2-10)22(19,20)8-6-17-9-16-12-5-7-21-13(12)14(17)18/h1-5,7,9H,6,8H2.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 399.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24578383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).