7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium

C31H32F3N2S2+ — CID 156665391

IUPAC7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3scc(-c4nc(CC(C)(C)C(F)(F)F)cs4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H32F3N2S2/c1-18-20-10-8-9-11-21(20)25(29(2,3)4)14-23(18)26-27-22(12-13-36(26)7)24(17-37-27)28-35-19(16-38-28)15-30(5,6)31(32,33)34/h8-14,16-17H,15H2,1-7H3/q+1
InChIKeyHQWLLATUXFZTGZ-UHFFFAOYSA-N
MW553.74 g/mol
LogP9.41
Rot. Bonds4

About 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium

7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium (PubChem CID 156665391) has the molecular formula C31H32F3N2S2+ and a molecular weight of 553.74 g/mol. Its IUPAC name is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium.

Molecular Properties

Compound Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium
PubChem CID156665391
Molecular FormulaC31H32F3N2S2+
Molecular Weight553.74 g/mol
Exact Mass553.20
IUPAC Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3scc(-c4nc(CC(C)(C)C(F)(F)F)cs4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H32F3N2S2/c1-18-20-10-8-9-11-21(20)25(29(2,3)4)14-23(18)26-27-22(12-13-36(26)7)24(17-37-27)28-35-19(16-38-28)15-30(5,6)31(32,33)34/h8-14,16-17H,15H2,1-7H3/q+1
InChIKeyHQWLLATUXFZTGZ-UHFFFAOYSA-N
XLogP9.41
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium?
The IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium (CID 156665391) is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium.
What is the SMILES notation for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium?
The canonical SMILES for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium is Cc1c(-c2c3scc(-c4nc(CC(C)(C)C(F)(F)F)cs4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium?
The InChIKey is HQWLLATUXFZTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N2S2/c1-18-20-10-8-9-11-21(20)25(29(2,3)4)14-23(18)26-27-22(12-13-36(26)7)24(17-37-27)28-35-19(16-38-28)15-30(5,6)31(32,33)34/h8-14,16-17H,15H2,1-7H3/q+1.
What are the key properties of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium?
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium has a molecular weight of 553.74 g/mol, XLogP of 9.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium is sourced from PubChem (CID 156665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).