N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine

C24H19FN2O2S — CID 66671356

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
SMILESFc1ccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)cc1
InChIInChI=1S/C24H19FN2O2S/c25-18-8-6-16(7-9-18)19-15-30-21-10-11-26-24(22(19)21)27-23(17-4-2-1-3-5-17)20-14-28-12-13-29-20/h1-2,4,6-15,23H,3,5H2,(H,26,27)
InChIKeyFHWYQHSEAGNZQJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.52
Rot. Bonds5

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 66671356) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID66671356
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
SMILESFc1ccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)cc1
InChIInChI=1S/C24H19FN2O2S/c25-18-8-6-16(7-9-18)19-15-30-21-10-11-26-24(22(19)21)27-23(17-4-2-1-3-5-17)20-14-28-12-13-29-20/h1-2,4,6-15,23H,3,5H2,(H,26,27)
InChIKeyFHWYQHSEAGNZQJ-UHFFFAOYSA-N
XLogP6.52
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine (CID 66671356) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine is Fc1ccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)cc1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is FHWYQHSEAGNZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c25-18-8-6-16(7-9-18)19-15-30-21-10-11-26-24(22(19)21)27-23(17-4-2-1-3-5-17)20-14-28-12-13-29-20/h1-2,4,6-15,23H,3,5H2,(H,26,27).
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 418.49 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 66671356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).