7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine

C30H26F3N3S3 — CID 156665426

IUPAC7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)cc2ccccc12
InChIInChI=1S/C30H26F3N3S3/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33/h6-13,15H,14H2,1-5H3
InChIKeyFFALVQPYDMTLBZ-UHFFFAOYSA-N
MW581.75 g/mol
LogP10.28
Rot. Bonds4

About 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine

7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine (PubChem CID 156665426) has the molecular formula C30H26F3N3S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine
PubChem CID156665426
Molecular FormulaC30H26F3N3S3
Molecular Weight581.75 g/mol
Exact Mass581.12
IUPAC Name7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)cc2ccccc12
InChIInChI=1S/C30H26F3N3S3/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33/h6-13,15H,14H2,1-5H3
InChIKeyFFALVQPYDMTLBZ-UHFFFAOYSA-N
XLogP10.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine?
The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine (CID 156665426) is 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine.
What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine?
The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)cc2ccccc12.
What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine?
The InChIKey is FFALVQPYDMTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3S3/c1-28(2,3)21-13-17(12-16-8-6-7-9-18(16)21)23-24-19(10-11-34-23)20(15-37-24)25-36-27-26(39-25)35-22(38-27)14-29(4,5)30(31,32)33/h6-13,15H,14H2,1-5H3.
What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine?
7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine has a molecular weight of 581.75 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylnaphthalen-2-yl)-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridine is sourced from PubChem (CID 156665426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).