2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid

C21H25BrClN3O2S2 — CID 175971932

About 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid

2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid (PubChem CID 175971932) has the molecular formula C21H25BrClN3O2S2 and a molecular weight of 530.94 g/mol. Its IUPAC name is 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
• PubChem CID: 175971932
• Molecular Formula: C21H25BrClN3O2S2
• Molecular Weight: 530.94 g/mol
• Exact Mass: 529.03
• IUPAC Name: 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
• SMILES: CC1(C)CC[C@@H](N)[C@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)C1.O=CO
• InChI: InChI=1S/C20H23BrClN3S2.CH2O2/c1-20(2)6-5-13(23)12(9-20)18-16(21)17-19(27-18)14(8-15(22)25-17)24-10-11-4-3-7-26-11;2-1-3/h3-4,7-8,12-13H,5-6,9-10,23H2,1-2H3,(H,24,25);1H,(H,2,3)/t12-,13-;/m1./s1
• InChIKey: MDRZJXAXQTZITL-OJERSXHUSA-N
• XLogP: 6.71
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	6.71
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': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?

The IUPAC name of 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid (CID 175971932) is 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid.

What is the SMILES notation for 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?

The canonical SMILES for 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid is CC1(C)CC[C@@H](N)[C@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)C1.O=CO.

What is the InChIKey of 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?

The InChIKey is MDRZJXAXQTZITL-OJERSXHUSA-N. The full InChI is InChI=1S/C20H23BrClN3S2.CH2O2/c1-20(2)6-5-13(23)12(9-20)18-16(21)17-19(27-18)14(8-15(22)25-17)24-10-11-4-3-7-26-11;2-1-3/h3-4,7-8,12-13H,5-6,9-10,23H2,1-2H3,(H,24,25);1H,(H,2,3)/t12-,13-;/m1./s1.

What are the key properties of 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid?

2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid has a molecular weight of 530.94 g/mol, XLogP of 6.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid is sourced from PubChem (CID 175971932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).