N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine

C27H22N2O2S — CID 15604055

IUPACN-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine
SMILESCOc1ccc(COc2cc(Nc3cccnc3)cc(-c3cccc4sccc34)c2)cc1
InChIInChI=1S/C27H22N2O2S/c1-30-23-9-7-19(8-10-23)18-31-24-15-20(25-5-2-6-27-26(25)11-13-32-27)14-22(16-24)29-21-4-3-12-28-17-21/h2-17,29H,18H2,1H3
InChIKeyJXYNZJUSVRFJDS-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.29
Rot. Bonds7

About N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine

N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine (PubChem CID 15604055) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine
PubChem CID15604055
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC NameN-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine
SMILESCOc1ccc(COc2cc(Nc3cccnc3)cc(-c3cccc4sccc34)c2)cc1
InChIInChI=1S/C27H22N2O2S/c1-30-23-9-7-19(8-10-23)18-31-24-15-20(25-5-2-6-27-26(25)11-13-32-27)14-22(16-24)29-21-4-3-12-28-17-21/h2-17,29H,18H2,1H3
InChIKeyJXYNZJUSVRFJDS-UHFFFAOYSA-N
XLogP7.29
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine?
The IUPAC name of N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine (CID 15604055) is N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine.
What is the SMILES notation for N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine?
The canonical SMILES for N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine is COc1ccc(COc2cc(Nc3cccnc3)cc(-c3cccc4sccc34)c2)cc1.
What is the InChIKey of N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine?
The InChIKey is JXYNZJUSVRFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-30-23-9-7-19(8-10-23)18-31-24-15-20(25-5-2-6-27-26(25)11-13-32-27)14-22(16-24)29-21-4-3-12-28-17-21/h2-17,29H,18H2,1H3.
What are the key properties of N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine?
N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine has a molecular weight of 438.55 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-4-yl)-5-[(4-methoxyphenyl)methoxy]phenyl]pyridin-3-amine is sourced from PubChem (CID 15604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).