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

C27H28N4O6S2 — CID 66717390

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

2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717390) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 66717390
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C27H28N4O6S2/c1-27(2,3)37-26(34)31(17-25(32)33)24-12-6-10-21(29-24)22(30-39(35,36)20-9-7-13-28-16-20)15-19-14-18-8-4-5-11-23(18)38-19/h4-14,16,22,30H,15,17H2,1-3H3,(H,32,33)
• InChIKey: UXIHWYGEHXIGKF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717390) is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is UXIHWYGEHXIGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-27(2,3)37-26(34)31(17-25(32)33)24-12-6-10-21(29-24)22(30-39(35,36)20-9-7-13-28-16-20)15-19-14-18-8-4-5-11-23(18)38-19/h4-14,16,22,30H,15,17H2,1-3H3,(H,32,33).

What are the key properties of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 568.68 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).