7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H25ClF3N5O4S2 — CID 164516180

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516180) has the molecular formula C32H25ClF3N5O4S2 and a molecular weight of 700.16 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516180
• Molecular Formula: C32H25ClF3N5O4S2
• Molecular Weight: 700.16 g/mol
• Exact Mass: 699.10
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCSCC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C32H25ClF3N5O4S2/c1-16-11-20(29-27(38-16)22(15-47-29)31(43)44)19-12-18(33)3-4-25(19)45-8-5-41-17(2)39-24-13-23(32(34,35)36)28(40-6-9-46-10-7-40)21(14-37)26(24)30(41)42/h3-4,11-13,15H,5-10H2,1-2H3,(H,43,44)
• InChIKey: HZUNIGGNPPEAFJ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.16
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516180) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCSCC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is HZUNIGGNPPEAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O4S2/c1-16-11-20(29-27(38-16)22(15-47-29)31(43)44)19-12-18(33)3-4-25(19)45-8-5-41-17(2)39-24-13-23(32(34,35)36)28(40-6-9-46-10-7-40)21(14-37)26(24)30(41)42/h3-4,11-13,15H,5-10H2,1-2H3,(H,43,44).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 700.16 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-thiomorpholin-4-yl-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).