7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C34H32F3NS3 — CID 170543760

About 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 170543760) has the molecular formula C34H32F3NS3 and a molecular weight of 607.83 g/mol. Its IUPAC name is 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
• PubChem CID: 170543760
• Molecular Formula: C34H32F3NS3
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.16
• IUPAC Name: 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
• SMILES: Cc1sc2sc3cc(-c4nccc5c(C)c(-c6ccc(CC(C)(C)C(F)(F)F)cc6)sc45)cc(C(C)C)c3c2c1C
• InChI: InChI=1S/C34H32F3NS3/c1-17(2)25-14-23(15-26-28(25)27-18(3)20(5)39-32(27)40-26)29-31-24(12-13-38-29)19(4)30(41-31)22-10-8-21(9-11-22)16-33(6,7)34(35,36)37/h8-15,17H,16H2,1-7H3
• InChIKey: ZHIFICVUNCLSQS-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 12.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?

The IUPAC name of 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 170543760) is 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

What is the SMILES notation for 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?

The canonical SMILES for 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is Cc1sc2sc3cc(-c4nccc5c(C)c(-c6ccc(CC(C)(C)C(F)(F)F)cc6)sc45)cc(C(C)C)c3c2c1C.

What is the InChIKey of 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?

The InChIKey is ZHIFICVUNCLSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NS3/c1-17(2)25-14-23(15-26-28(25)27-18(3)20(5)39-32(27)40-26)29-31-24(12-13-38-29)19(4)30(41-31)22-10-8-21(9-11-22)16-33(6,7)34(35,36)37/h8-15,17H,16H2,1-7H3.

What are the key properties of 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?

7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 607.83 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 170543760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).