2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid

C23H19ClN2O3S — CID 139559996

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)ccn1
InChIInChI=1S/C23H19ClN2O3S/c24-22-11-19-18(15-5-6-26-17(9-15)12-25)7-14(8-21(19)30-22)13-29-20-4-2-1-3-16(20)10-23(27)28/h1-9,11H,10,12-13,25H2,(H,27,28)
InChIKeyJUMPNBIKNYYVOK-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.28
Rot. Bonds7

About 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139559996) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid
PubChem CID139559996
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)ccn1
InChIInChI=1S/C23H19ClN2O3S/c24-22-11-19-18(15-5-6-26-17(9-15)12-25)7-14(8-21(19)30-22)13-29-20-4-2-1-3-16(20)10-23(27)28/h1-9,11H,10,12-13,25H2,(H,27,28)
InChIKeyJUMPNBIKNYYVOK-UHFFFAOYSA-N
XLogP5.28
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid (CID 139559996) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid is NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)ccn1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is JUMPNBIKNYYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-22-11-19-18(15-5-6-26-17(9-15)12-25)7-14(8-21(19)30-22)13-29-20-4-2-1-3-16(20)10-23(27)28/h1-9,11H,10,12-13,25H2,(H,27,28).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 438.94 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).