5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C21H23ClN2S2 — CID 170643758

About 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170643758) has the molecular formula C21H23ClN2S2 and a molecular weight of 403.02 g/mol. Its IUPAC name is 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170643758
• Molecular Formula: C21H23ClN2S2
• Molecular Weight: 403.02 g/mol
• Exact Mass: 402.10
• IUPAC Name: 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: Clc1cc(NCc2cccs2)c2sc(C3CCCCC3)c(C3CC3)c2n1
• InChI: InChI=1S/C21H23ClN2S2/c22-17-11-16(23-12-15-7-4-10-25-15)21-19(24-17)18(13-8-9-13)20(26-21)14-5-2-1-3-6-14/h4,7,10-11,13-14H,1-3,5-6,8-9,12H2,(H,23,24)
• InChIKey: JQBDWPKZMOFFKK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.02
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170643758) is 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is Clc1cc(NCc2cccs2)c2sc(C3CCCCC3)c(C3CC3)c2n1.

What is the InChIKey of 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The InChIKey is JQBDWPKZMOFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S2/c22-17-11-16(23-12-15-7-4-10-25-15)21-19(24-17)18(13-8-9-13)20(26-21)14-5-2-1-3-6-14/h4,7,10-11,13-14H,1-3,5-6,8-9,12H2,(H,23,24).

What are the key properties of 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 403.02 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-cyclohexyl-3-cyclopropyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170643758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).