N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine

C27H24F2N2S — CID 54433537

IUPACN-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine
SMILESFc1ccc(C(CCCNc2c3c(nc4ccccc24)CSC3)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24F2N2S/c28-20-11-7-18(8-12-20)22(19-9-13-21(29)14-10-19)5-3-15-30-27-23-4-1-2-6-25(23)31-26-17-32-16-24(26)27/h1-2,4,6-14,22H,3,5,15-17H2,(H,30,31)
InChIKeyWJEGJWYPFLSLJQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP7.28
Rot. Bonds7

About N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine

N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine (PubChem CID 54433537) has the molecular formula C27H24F2N2S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine.

Molecular Properties

Compound NameN-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine
PubChem CID54433537
Molecular FormulaC27H24F2N2S
Molecular Weight446.57 g/mol
Exact Mass446.16
IUPAC NameN-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine
SMILESFc1ccc(C(CCCNc2c3c(nc4ccccc24)CSC3)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24F2N2S/c28-20-11-7-18(8-12-20)22(19-9-13-21(29)14-10-19)5-3-15-30-27-23-4-1-2-6-25(23)31-26-17-32-16-24(26)27/h1-2,4,6-14,22H,3,5,15-17H2,(H,30,31)
InChIKeyWJEGJWYPFLSLJQ-UHFFFAOYSA-N
XLogP7.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine?
The IUPAC name of N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine (CID 54433537) is N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine.
What is the SMILES notation for N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine?
The canonical SMILES for N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine is Fc1ccc(C(CCCNc2c3c(nc4ccccc24)CSC3)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine?
The InChIKey is WJEGJWYPFLSLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2S/c28-20-11-7-18(8-12-20)22(19-9-13-21(29)14-10-19)5-3-15-30-27-23-4-1-2-6-25(23)31-26-17-32-16-24(26)27/h1-2,4,6-14,22H,3,5,15-17H2,(H,30,31).
What are the key properties of N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine?
N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine has a molecular weight of 446.57 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(4-fluorophenyl)butyl]-1,3-dihydrothieno[3,4-b]quinolin-9-amine is sourced from PubChem (CID 54433537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).