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

C25H21FN2O2S — CID 91354928

IUPACN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
SMILESFc1ccc(-c2csc3ccnc(NC(CC4=CC=CCC4)C4=COC=CO4)c23)cc1
InChIInChI=1S/C25H21FN2O2S/c26-19-8-6-18(7-9-19)20-16-31-23-10-11-27-25(24(20)23)28-21(22-15-29-12-13-30-22)14-17-4-2-1-3-5-17/h1-2,4,6-13,15-16,21H,3,5,14H2,(H,27,28)
InChIKeyOSTNKTSHHSNTFU-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.91
Rot. Bonds6

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

N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 91354928) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID91354928
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine
SMILESFc1ccc(-c2csc3ccnc(NC(CC4=CC=CCC4)C4=COC=CO4)c23)cc1
InChIInChI=1S/C25H21FN2O2S/c26-19-8-6-18(7-9-19)20-16-31-23-10-11-27-25(24(20)23)28-21(22-15-29-12-13-30-22)14-17-4-2-1-3-5-17/h1-2,4,6-13,15-16,21H,3,5,14H2,(H,27,28)
InChIKeyOSTNKTSHHSNTFU-UHFFFAOYSA-N
XLogP6.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine (CID 91354928) is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine is Fc1ccc(-c2csc3ccnc(NC(CC4=CC=CCC4)C4=COC=CO4)c23)cc1.
What is the InChIKey of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is OSTNKTSHHSNTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-19-8-6-18(7-9-19)20-16-31-23-10-11-27-25(24(20)23)28-21(22-15-29-12-13-30-22)14-17-4-2-1-3-5-17/h1-2,4,6-13,15-16,21H,3,5,14H2,(H,27,28).
What are the key properties of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine?
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 432.52 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(4-fluorophenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 91354928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).