2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

C21H20BrClF3N3O2S2 — CID 175972057

About 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175972057) has the molecular formula C21H20BrClF3N3O2S2 and a molecular weight of 582.90 g/mol. Its IUPAC name is 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 175972057
• Molecular Formula: C21H20BrClF3N3O2S2
• Molecular Weight: 582.90 g/mol
• Exact Mass: 580.98
• IUPAC Name: 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1C[C@H]2C[C@H]2C[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19BrClN3S2.C2HF3O2/c20-16-17-19(26-18(16)12-5-9-4-10(9)6-13(12)22)14(7-15(21)24-17)23-8-11-2-1-3-25-11;3-2(4,5)1(6)7/h1-3,7,9-10,12-13H,4-6,8,22H2,(H,23,24);(H,6,7)/t9-,10+,12-,13-;/m0./s1
• InChIKey: WUQLYWCURWBSNH-OIXSAMFISA-N
• XLogP: 6.86
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175972057) is 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is N[C@H]1C[C@H]2C[C@H]2C[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1Br.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is WUQLYWCURWBSNH-OIXSAMFISA-N. The full InChI is InChI=1S/C19H19BrClN3S2.C2HF3O2/c20-16-17-19(26-18(16)12-5-9-4-10(9)6-13(12)22)14(7-15(21)24-17)23-8-11-2-1-3-25-11;3-2(4,5)1(6)7/h1-3,7,9-10,12-13H,4-6,8,22H2,(H,23,24);(H,6,7)/t9-,10+,12-,13-;/m0./s1.

What are the key properties of 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?

2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 582.90 g/mol, XLogP of 6.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4S,6R)-4-amino-3-bicyclo[4.1.0]heptanyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175972057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).