N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide

C22H18BrClN4O5S3 — CID 162391080

About N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide

N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 162391080) has the molecular formula C22H18BrClN4O5S3 and a molecular weight of 629.97 g/mol. Its IUPAC name is N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 162391080
• Molecular Formula: C22H18BrClN4O5S3
• Molecular Weight: 629.97 g/mol
• Exact Mass: 627.93
• IUPAC Name: N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide
• SMILES: O=CC[C@@H](Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H18BrClN4O5S3/c23-20-17(35-22-15(11-19(24)26-21(20)22)25-12-14-4-3-9-34-14)10-13(7-8-29)27-36(32,33)18-6-2-1-5-16(18)28(30)31/h1-6,8-9,11,13,27H,7,10,12H2,(H,25,26)/t13-/m0/s1
• InChIKey: YEUBVROSVVBOAG-ZDUSSCGKSA-N
• XLogP: 5.77
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide (CID 162391080) is N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide is O=CC[C@@H](Cc1sc2c(NCc3cccs3)cc(Cl)nc2c1Br)NS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide?

The InChIKey is YEUBVROSVVBOAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18BrClN4O5S3/c23-20-17(35-22-15(11-19(24)26-21(20)22)25-12-14-4-3-9-34-14)10-13(7-8-29)27-36(32,33)18-6-2-1-5-16(18)28(30)31/h1-6,8-9,11,13,27H,7,10,12H2,(H,25,26)/t13-/m0/s1.

What are the key properties of N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide?

N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 629.97 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-4-oxobutan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 162391080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).