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

C24H20F3N3O3S — CID 11705802

IUPAC3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C24H20F3N3O3S/c1-2-32-18-7-8-19-15(9-11-28-21(19)13-18)14-29-20-10-12-34-22(20)23(31)30-16-3-5-17(6-4-16)33-24(25,26)27/h3-13,29H,2,14H2,1H3,(H,30,31)
InChIKeyAWPNQDYSCYGSAQ-UHFFFAOYSA-N
MW487.50 g/mol
LogP6.46
Rot. Bonds8

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

3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 11705802) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID11705802
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C24H20F3N3O3S/c1-2-32-18-7-8-19-15(9-11-28-21(19)13-18)14-29-20-10-12-34-22(20)23(31)30-16-3-5-17(6-4-16)33-24(25,26)27/h3-13,29H,2,14H2,1H3,(H,30,31)
InChIKeyAWPNQDYSCYGSAQ-UHFFFAOYSA-N
XLogP6.46
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 11705802) is 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is CCOc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1.
What is the InChIKey of 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is AWPNQDYSCYGSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-2-32-18-7-8-19-15(9-11-28-21(19)13-18)14-29-20-10-12-34-22(20)23(31)30-16-3-5-17(6-4-16)33-24(25,26)27/h3-13,29H,2,14H2,1H3,(H,30,31).
What are the key properties of 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).