3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

C19H16ClN3O2S — CID 122523159

IUPAC3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCCc1cc2c(OCc3cc(-c4ccc(C)cc4Cl)no3)ncnc2s1
InChIInChI=1S/C19H16ClN3O2S/c1-3-13-8-15-18(21-10-22-19(15)26-13)24-9-12-7-17(23-25-12)14-5-4-11(2)6-16(14)20/h4-8,10H,3,9H2,1-2H3
InChIKeyQXBURABFGHTFMS-UHFFFAOYSA-N
MW385.88 g/mol
LogP5.45
Rot. Bonds5

About 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (PubChem CID 122523159) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
PubChem CID122523159
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCCc1cc2c(OCc3cc(-c4ccc(C)cc4Cl)no3)ncnc2s1
InChIInChI=1S/C19H16ClN3O2S/c1-3-13-8-15-18(21-10-22-19(15)26-13)24-9-12-7-17(23-25-12)14-5-4-11(2)6-16(14)20/h4-8,10H,3,9H2,1-2H3
InChIKeyQXBURABFGHTFMS-UHFFFAOYSA-N
XLogP5.45
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (CID 122523159) is 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is CCc1cc2c(OCc3cc(-c4ccc(C)cc4Cl)no3)ncnc2s1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The InChIKey is QXBURABFGHTFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-3-13-8-15-18(21-10-22-19(15)26-13)24-9-12-7-17(23-25-12)14-5-4-11(2)6-16(14)20/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole has a molecular weight of 385.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 122523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).