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

C28H27FN2O6S — CID 162652687

IUPAC[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccs4)C(C)(C)C)cc3F)c2cc1OC
InChIInChI=1S/C28H27FN2O6S/c1-28(2,3)25(37-27(33)24-7-6-12-38-24)26(32)31-16-8-9-21(18(29)13-16)36-20-10-11-30-19-15-23(35-5)22(34-4)14-17(19)20/h6-15,25H,1-5H3,(H,31,32)
InChIKeyKSCIZAGPQSTRGF-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.46
Rot. Bonds8

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

[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 162652687) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID162652687
Molecular FormulaC28H27FN2O6S
Molecular Weight538.60 g/mol
Exact Mass538.16
IUPAC Name[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccs4)C(C)(C)C)cc3F)c2cc1OC
InChIInChI=1S/C28H27FN2O6S/c1-28(2,3)25(37-27(33)24-7-6-12-38-24)26(32)31-16-8-9-21(18(29)13-16)36-20-10-11-30-19-15-23(35-5)22(34-4)14-17(19)20/h6-15,25H,1-5H3,(H,31,32)
InChIKeyKSCIZAGPQSTRGF-UHFFFAOYSA-N
XLogP6.46
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.46
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]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 162652687) is [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate is COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccs4)C(C)(C)C)cc3F)c2cc1OC.
What is the InChIKey of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is KSCIZAGPQSTRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-28(2,3)25(37-27(33)24-7-6-12-38-24)26(32)31-16-8-9-21(18(29)13-16)36-20-10-11-30-19-15-23(35-5)22(34-4)14-17(19)20/h6-15,25H,1-5H3,(H,31,32).
What are the key properties of [1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 6.46, 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]-3,3-dimethyl-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 162652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).