4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium

C31H30F3N4S3+ — CID 156665270

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H30F3N4S3/c1-16-17-10-8-9-11-18(17)21(29(2,3)4)12-19(16)24-25-23(35-15-38(24)7)20(14-39-25)26-37-28-27(41-26)36-22(40-28)13-30(5,6)31(32,33)34/h8-12,14-15H,13H2,1-7H3/q+1
InChIKeyZLWXLEQGDKKFMK-UHFFFAOYSA-N
MW611.80 g/mol
LogP9.41
Rot. Bonds4

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium (PubChem CID 156665270) has the molecular formula C31H30F3N4S3+ and a molecular weight of 611.80 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium
PubChem CID156665270
Molecular FormulaC31H30F3N4S3+
Molecular Weight611.80 g/mol
Exact Mass611.16
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium
SMILESCc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H30F3N4S3/c1-16-17-10-8-9-11-18(17)21(29(2,3)4)12-19(16)24-25-23(35-15-38(24)7)20(14-39-25)26-37-28-27(41-26)36-22(40-28)13-30(5,6)31(32,33)34/h8-12,14-15H,13H2,1-7H3/q+1
InChIKeyZLWXLEQGDKKFMK-UHFFFAOYSA-N
XLogP9.41
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium (CID 156665270) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium is Cc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium?
The InChIKey is ZLWXLEQGDKKFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N4S3/c1-16-17-10-8-9-11-18(17)21(29(2,3)4)12-19(16)24-25-23(35-15-38(24)7)20(14-39-25)26-37-28-27(41-26)36-22(40-28)13-30(5,6)31(32,33)34/h8-12,14-15H,13H2,1-7H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium has a molecular weight of 611.80 g/mol, XLogP of 9.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 156665270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).