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

C31H30F3NS2 — CID 170543826

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine
SMILESCc1sc2sc3cc(-c4cc(-c5ccc(CC(C)(C)C(F)(F)F)cc5)ccn4)cc(C(C)C)c3c2c1C
InChIInChI=1S/C31H30F3NS2/c1-17(2)24-13-23(15-26-28(24)27-18(3)19(4)36-29(27)37-26)25-14-22(11-12-35-25)21-9-7-20(8-10-21)16-30(5,6)31(32,33)34/h7-15,17H,16H2,1-6H3
InChIKeyNGNDOYAGUUYEIO-UHFFFAOYSA-N
MW537.72 g/mol
LogP10.72
Rot. Bonds5

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

2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine (PubChem CID 170543826) has the molecular formula C31H30F3NS2 and a molecular weight of 537.72 g/mol. Its IUPAC name is 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine
PubChem CID170543826
Molecular FormulaC31H30F3NS2
Molecular Weight537.72 g/mol
Exact Mass537.18
IUPAC Name2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine
SMILESCc1sc2sc3cc(-c4cc(-c5ccc(CC(C)(C)C(F)(F)F)cc5)ccn4)cc(C(C)C)c3c2c1C
InChIInChI=1S/C31H30F3NS2/c1-17(2)24-13-23(15-26-28(24)27-18(3)19(4)36-29(27)37-26)25-14-22(11-12-35-25)21-9-7-20(8-10-21)16-30(5,6)31(32,33)34/h7-15,17H,16H2,1-6H3
InChIKeyNGNDOYAGUUYEIO-UHFFFAOYSA-N
XLogP10.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine?
The IUPAC name of 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine (CID 170543826) is 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine.
What is the SMILES notation for 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine?
The canonical SMILES for 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine is Cc1sc2sc3cc(-c4cc(-c5ccc(CC(C)(C)C(F)(F)F)cc5)ccn4)cc(C(C)C)c3c2c1C.
What is the InChIKey of 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine?
The InChIKey is NGNDOYAGUUYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NS2/c1-17(2)24-13-23(15-26-28(24)27-18(3)19(4)36-29(27)37-26)25-14-22(11-12-35-25)21-9-7-20(8-10-21)16-30(5,6)31(32,33)34/h7-15,17H,16H2,1-6H3.
What are the key properties of 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine?
2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine has a molecular weight of 537.72 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine is sourced from PubChem (CID 170543826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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