[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate

C25H21FN2O6S — CID 162655832

IUPAC[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)c4cccs4)cc3F)c2cc1OC
InChIInChI=1S/C25H21FN2O6S/c1-14(33-25(30)23-5-4-10-35-23)24(29)28-15-6-7-20(17(26)11-15)34-19-8-9-27-18-13-22(32-3)21(31-2)12-16(18)19/h4-14H,1-3H3,(H,28,29)
InChIKeyJCKNMBDRXIOCSS-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.43
Rot. Bonds8

About [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 162655832) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID162655832
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)c4cccs4)cc3F)c2cc1OC
InChIInChI=1S/C25H21FN2O6S/c1-14(33-25(30)23-5-4-10-35-23)24(29)28-15-6-7-20(17(26)11-15)34-19-8-9-27-18-13-22(32-3)21(31-2)12-16(18)19/h4-14H,1-3H3,(H,28,29)
InChIKeyJCKNMBDRXIOCSS-UHFFFAOYSA-N
XLogP5.43
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 162655832) is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate is COc1cc2nccc(Oc3ccc(NC(=O)C(C)OC(=O)c4cccs4)cc3F)c2cc1OC.
What is the InChIKey of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is JCKNMBDRXIOCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-14(33-25(30)23-5-4-10-35-23)24(29)28-15-6-7-20(17(26)11-15)34-19-8-9-27-18-13-22(32-3)21(31-2)12-16(18)19/h4-14H,1-3H3,(H,28,29).
What are the key properties of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 162655832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).