3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C57H40Cl2F6N8O7S2 — CID 164998220

About 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 164998220) has the molecular formula C57H40Cl2F6N8O7S2 and a molecular weight of 1198.02 g/mol. Its IUPAC name is 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 164998220
• Molecular Formula: C57H40Cl2F6N8O7S2
• Molecular Weight: 1198.02 g/mol
• Exact Mass: 1196.17
• IUPAC Name: 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cc(C(F)(F)F)cc(C#N)c4c3=O)ccnc12.Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(C)(C)O)csc12
• InChI: InChI=1S/C29H22ClF3N4O3S.C28H18ClF3N4O4S/c1-15-36-22-11-17(29(31,32)33)10-16(13-34)24(22)27(38)37(15)8-9-40-23-5-4-18(30)12-20(23)19-6-7-35-25-21(28(2,3)39)14-41-26(19)25;1-14-35-21-10-16(28(30,31)32)9-15(12-33)23(21)26(37)36(14)7-8-40-22-4-3-17(29)11-19(22)18-5-6-34-24-20(27(38)39-2)13-41-25(18)24/h4-7,10-12,14,39H,8-9H2,1-3H3;3-6,9-11,13H,7-8H2,1-2H3
• InChIKey: HVWIZSCYDYBHRC-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 208.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.02
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 164998220) is 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cc(C(F)(F)F)cc(C#N)c4c3=O)ccnc12.Cc1nc2cc(C(F)(F)F)cc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(C)(C)O)csc12.

What is the InChIKey of 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is HVWIZSCYDYBHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N4O3S.C28H18ClF3N4O4S/c1-15-36-22-11-17(29(31,32)33)10-16(13-34)24(22)27(38)37(15)8-9-40-23-5-4-18(30)12-20(23)19-6-7-35-25-21(28(2,3)39)14-41-26(19)25;1-14-35-21-10-16(28(30,31)32)9-15(12-33)23(21)26(37)36(14)7-8-40-22-4-3-17(29)11-19(22)18-5-6-34-24-20(27(38)39-2)13-41-25(18)24/h4-7,10-12,14,39H,8-9H2,1-3H3;3-6,9-11,13H,7-8H2,1-2H3.

What are the key properties of 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 1198.02 g/mol, XLogP of 13.22, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 164998220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).