2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C20H24ClN3S2 — CID 170643902

About 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170643902) has the molecular formula C20H24ClN3S2 and a molecular weight of 406.02 g/mol. Its IUPAC name is 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170643902
• Molecular Formula: C20H24ClN3S2
• Molecular Weight: 406.02 g/mol
• Exact Mass: 405.11
• IUPAC Name: 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: Cc1c([C@@H]2CCCCC[C@@H]2N)sc2c(NCc3cccs3)cc(Cl)nc12
• InChI: InChI=1S/C20H24ClN3S2/c1-12-18-20(26-19(12)14-7-3-2-4-8-15(14)22)16(10-17(21)24-18)23-11-13-6-5-9-25-13/h5-6,9-10,14-15H,2-4,7-8,11,22H2,1H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: ICCHGDBAEVUMMI-CABCVRRESA-N
• XLogP: 6.31
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.02
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The IUPAC name of 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170643902) is 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

What is the SMILES notation for 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The canonical SMILES for 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is Cc1c([C@@H]2CCCCC[C@@H]2N)sc2c(NCc3cccs3)cc(Cl)nc12.

What is the InChIKey of 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The InChIKey is ICCHGDBAEVUMMI-CABCVRRESA-N. The full InChI is InChI=1S/C20H24ClN3S2/c1-12-18-20(26-19(12)14-7-3-2-4-8-15(14)22)16(10-17(21)24-18)23-11-13-6-5-9-25-13/h5-6,9-10,14-15H,2-4,7-8,11,22H2,1H3,(H,23,24)/t14-,15+/m1/s1.

What are the key properties of 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 406.02 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).