3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C23H18F3N3O3S — CID 11641400

IUPAC3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C23H18F3N3O3S/c1-31-17-6-7-18-14(8-10-27-20(18)12-17)13-28-19-9-11-33-21(19)22(30)29-15-2-4-16(5-3-15)32-23(24,25)26/h2-12,28H,13H2,1H3,(H,29,30)
InChIKeyVRZRLXRJEGTDMZ-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.07
Rot. Bonds7

About 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 11641400) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID11641400
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C23H18F3N3O3S/c1-31-17-6-7-18-14(8-10-27-20(18)12-17)13-28-19-9-11-33-21(19)22(30)29-15-2-4-16(5-3-15)32-23(24,25)26/h2-12,28H,13H2,1H3,(H,29,30)
InChIKeyVRZRLXRJEGTDMZ-UHFFFAOYSA-N
XLogP6.07
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 11641400) is 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is COc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1.
What is the InChIKey of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is VRZRLXRJEGTDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-31-17-6-7-18-14(8-10-27-20(18)12-17)13-28-19-9-11-33-21(19)22(30)29-15-2-4-16(5-3-15)32-23(24,25)26/h2-12,28H,13H2,1H3,(H,29,30).
What are the key properties of 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11641400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).