tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

C31H27ClF3N3O4S — CID 155571608

About tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155571608) has the molecular formula C31H27ClF3N3O4S and a molecular weight of 630.09 g/mol. Its IUPAC name is tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 155571608
• Molecular Formula: C31H27ClF3N3O4S
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.14
• IUPAC Name: tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)ccc3c2=O)c2scc(C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C31H27ClF3N3O4S/c1-16-12-22(27-26(36-16)23(15-43-27)29(40)42-30(3,4)5)21-14-19(32)7-9-25(21)41-11-10-38-17(2)37-24-13-18(31(33,34)35)6-8-20(24)28(38)39/h6-9,12-15H,10-11H2,1-5H3
• InChIKey: HTFINQNNSANEEF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (CID 155571608) is tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)ccc3c2=O)c2scc(C(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is HTFINQNNSANEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O4S/c1-16-12-22(27-26(36-16)23(15-43-27)29(40)42-30(3,4)5)21-14-19(32)7-9-25(21)41-11-10-38-17(2)37-24-13-18(31(33,34)35)6-8-20(24)28(38)39/h6-9,12-15H,10-11H2,1-5H3.

What are the key properties of tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 630.09 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-chloro-2-[2-[2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155571608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).