3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

C20H18BrN3O2S — CID 73442678

IUPAC3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCC(C)(C)c1cc2c(OCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1
InChIInChI=1S/C20H18BrN3O2S/c1-20(2,3)17-9-15-18(22-11-23-19(15)27-17)25-10-14-8-16(24-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyBIOWTBPZVOTWBW-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.99
Rot. Bonds4

About 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (PubChem CID 73442678) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
PubChem CID73442678
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCC(C)(C)c1cc2c(OCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1
InChIInChI=1S/C20H18BrN3O2S/c1-20(2,3)17-9-15-18(22-11-23-19(15)27-17)25-10-14-8-16(24-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyBIOWTBPZVOTWBW-UHFFFAOYSA-N
XLogP5.99
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (CID 73442678) is 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is CC(C)(C)c1cc2c(OCc3cc(-c4ccc(Br)cc4)no3)ncnc2s1.
What is the InChIKey of 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The InChIKey is BIOWTBPZVOTWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-20(2,3)17-9-15-18(22-11-23-19(15)27-17)25-10-14-8-16(24-26-14)12-4-6-13(21)7-5-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole has a molecular weight of 444.35 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 73442678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).