2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C26H27N3O4S — CID 27371776

IUPAC2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)o1
InChIInChI=1S/C26H27N3O4S/c1-3-31-23-13-7-5-11-20(23)24-27-22(17(2)33-24)16-34-26-28-21-12-6-4-10-19(21)25(30)29(26)15-18-9-8-14-32-18/h4-7,10-13,18H,3,8-9,14-16H2,1-2H3/t18-/m0/s1
InChIKeyQRCICTRGNBCTBP-SFHVURJKSA-N
MW477.59 g/mol
LogP5.23
Rot. Bonds8

About 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 27371776) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID27371776
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)o1
InChIInChI=1S/C26H27N3O4S/c1-3-31-23-13-7-5-11-20(23)24-27-22(17(2)33-24)16-34-26-28-21-12-6-4-10-19(21)25(30)29(26)15-18-9-8-14-32-18/h4-7,10-13,18H,3,8-9,14-16H2,1-2H3/t18-/m0/s1
InChIKeyQRCICTRGNBCTBP-SFHVURJKSA-N
XLogP5.23
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 27371776) is 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is CCOc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)o1.
What is the InChIKey of 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is QRCICTRGNBCTBP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-31-23-13-7-5-11-20(23)24-27-22(17(2)33-24)16-34-26-28-21-12-6-4-10-19(21)25(30)29(26)15-18-9-8-14-32-18/h4-7,10-13,18H,3,8-9,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 477.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 27371776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).