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

C18H17BrClN3OS2 — CID 170644600

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

(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol (PubChem CID 170644600) has the molecular formula C18H17BrClN3OS2 and a molecular weight of 470.85 g/mol. Its IUPAC name is (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
• PubChem CID: 170644600
• Molecular Formula: C18H17BrClN3OS2
• Molecular Weight: 470.85 g/mol
• Exact Mass: 468.97
• IUPAC Name: (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
• SMILES: N[C@H]1[C@H](O)C=CC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C18H17BrClN3OS2/c19-14-16-18(26-17(14)10-4-1-5-12(24)15(10)21)11(7-13(20)23-16)22-8-9-3-2-6-25-9/h1-3,5-7,10,12,15,24H,4,8,21H2,(H,22,23)/t10-,12+,15+/m0/s1
• InChIKey: QORCCLCDYWZPDM-JVLSTEMRSA-N
• XLogP: 5.12
• TPSA: 71.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol (CID 170644600) is (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol.

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

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

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

The InChIKey is QORCCLCDYWZPDM-JVLSTEMRSA-N. The full InChI is InChI=1S/C18H17BrClN3OS2/c19-14-16-18(26-17(14)10-4-1-5-12(24)15(10)21)11(7-13(20)23-16)22-8-9-3-2-6-25-9/h1-3,5-7,10,12,15,24H,4,8,21H2,(H,22,23)/t10-,12+,15+/m0/s1.

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

(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol has a molecular weight of 470.85 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 170644600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).