[(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate

C19H17BrClN3O2S2 — CID 170644250

About [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate

[(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate (PubChem CID 170644250) has the molecular formula C19H17BrClN3O2S2 and a molecular weight of 498.86 g/mol. Its IUPAC name is [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate.

Molecular Properties

• Compound Name: [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate
• PubChem CID: 170644250
• Molecular Formula: C19H17BrClN3O2S2
• Molecular Weight: 498.86 g/mol
• Exact Mass: 496.96
• IUPAC Name: [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate
• SMILES: N[C@@H]1[C@@H](OC=O)C=CC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C19H17BrClN3O2S2/c20-15-17-19(12(7-14(21)24-17)23-8-10-3-2-6-27-10)28-18(15)11-4-1-5-13(16(11)22)26-9-25/h1-3,5-7,9,11,13,16H,4,8,22H2,(H,23,24)/t11-,13+,16+/m1/s1
• InChIKey: OQJCOIRTLQAOQX-FFSVYQOJSA-N
• XLogP: 5.30
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate?

The IUPAC name of [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate (CID 170644250) is [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate.

What is the SMILES notation for [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate?

The canonical SMILES for [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate is N[C@@H]1[C@@H](OC=O)C=CC[C@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.

What is the InChIKey of [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate?

The InChIKey is OQJCOIRTLQAOQX-FFSVYQOJSA-N. The full InChI is InChI=1S/C19H17BrClN3O2S2/c20-15-17-19(12(7-14(21)24-17)23-8-10-3-2-6-27-10)28-18(15)11-4-1-5-13(16(11)22)26-9-25/h1-3,5-7,9,11,13,16H,4,8,22H2,(H,23,24)/t11-,13+,16+/m1/s1.

What are the key properties of [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate?

[(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate has a molecular weight of 498.86 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,6S)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-yl] formate is sourced from PubChem (CID 170644250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).