2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid

C25H21ClN4O6S2 — CID 21071205

About 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid

2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid (PubChem CID 21071205) has the molecular formula C25H21ClN4O6S2 and a molecular weight of 573.05 g/mol. Its IUPAC name is 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid
• PubChem CID: 21071205
• Molecular Formula: C25H21ClN4O6S2
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.06
• IUPAC Name: 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid
• SMILES: O=C(O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1
• InChI: InChI=1S/C25H21ClN4O6S2/c26-20-11-6-16-14-23(37-24(16)27-20)38(35,36)30(15-22(32)33)19-4-3-13-29(25(19)34)18-9-7-17(8-10-18)28-12-2-1-5-21(28)31/h1-2,5-12,14,19H,3-4,13,15H2,(H,32,33)
• InChIKey: BLGDIJZWXSNIRG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 129.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid?

The IUPAC name of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid (CID 21071205) is 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid.

What is the SMILES notation for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid?

The canonical SMILES for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid is O=C(O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1.

What is the InChIKey of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid?

The InChIKey is BLGDIJZWXSNIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O6S2/c26-20-11-6-16-14-23(37-24(16)27-20)38(35,36)30(15-22(32)33)19-4-3-13-29(25(19)34)18-9-7-17(8-10-18)28-12-2-1-5-21(28)31/h1-2,5-12,14,19H,3-4,13,15H2,(H,32,33).

What are the key properties of 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid?

2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid has a molecular weight of 573.05 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetic acid is sourced from PubChem (CID 21071205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).