1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one

C26H22FN3O2S — CID 159513553

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one
SMILESCc1noc(C)c1CC(=O)CCc1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccsc12
InChIInChI=1S/C26H22FN3O2S/c1-15-23(16(2)32-30-15)14-20(31)8-6-17-7-9-21-24(12-17)29-26(22-10-11-33-25(21)22)28-19-5-3-4-18(27)13-19/h3-5,7,9-13H,6,8,14H2,1-2H3,(H,28,29)
InChIKeyMAXARRFRVXDQPC-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.68
Rot. Bonds7

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one

1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one (PubChem CID 159513553) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one
PubChem CID159513553
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one
SMILESCc1noc(C)c1CC(=O)CCc1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccsc12
InChIInChI=1S/C26H22FN3O2S/c1-15-23(16(2)32-30-15)14-20(31)8-6-17-7-9-21-24(12-17)29-26(22-10-11-33-25(21)22)28-19-5-3-4-18(27)13-19/h3-5,7,9-13H,6,8,14H2,1-2H3,(H,28,29)
InChIKeyMAXARRFRVXDQPC-UHFFFAOYSA-N
XLogP6.68
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one (CID 159513553) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one is Cc1noc(C)c1CC(=O)CCc1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccsc12.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one?
The InChIKey is MAXARRFRVXDQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15-23(16(2)32-30-15)14-20(31)8-6-17-7-9-21-24(12-17)29-26(22-10-11-33-25(21)22)28-19-5-3-4-18(27)13-19/h3-5,7,9-13H,6,8,14H2,1-2H3,(H,28,29).
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one has a molecular weight of 459.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one is sourced from PubChem (CID 159513553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).