2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C22H20N4O4S2 — CID 66717265

IUPAC2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O4S2/c27-22(28)14-24-21-9-3-7-18(25-21)19(26-32(29,30)17-6-4-10-23-13-17)12-16-11-15-5-1-2-8-20(15)31-16/h1-11,13,19,26H,12,14H2,(H,24,25)(H,27,28)
InChIKeyZLMJCLCXHYWOEQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.45
Rot. Bonds9

About 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717265) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717265
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O4S2/c27-22(28)14-24-21-9-3-7-18(25-21)19(26-32(29,30)17-6-4-10-23-13-17)12-16-11-15-5-1-2-8-20(15)31-16/h1-11,13,19,26H,12,14H2,(H,24,25)(H,27,28)
InChIKeyZLMJCLCXHYWOEQ-UHFFFAOYSA-N
XLogP3.45
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 66717265) is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZLMJCLCXHYWOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c27-22(28)14-24-21-9-3-7-18(25-21)19(26-32(29,30)17-6-4-10-23-13-17)12-16-11-15-5-1-2-8-20(15)31-16/h1-11,13,19,26H,12,14H2,(H,24,25)(H,27,28).
What are the key properties of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 468.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).