7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H24ClFN4O4S — CID 164516011

About 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516011) has the molecular formula C32H24ClFN4O4S and a molecular weight of 615.09 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516011
• Molecular Formula: C32H24ClFN4O4S
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.12
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(F)c(C4=CCCC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C32H24ClFN4O4S/c1-16-11-21(30-29(36-16)23(15-43-30)32(40)41)20-12-19(33)7-8-26(20)42-10-9-38-17(2)37-25-13-24(34)27(18-5-3-4-6-18)22(14-35)28(25)31(38)39/h5,7-8,11-13,15H,3-4,6,9-10H2,1-2H3,(H,40,41)
• InChIKey: DCYXEMGMSLTVKL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516011) is 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-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-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(F)c(C4=CCCC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is DCYXEMGMSLTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN4O4S/c1-16-11-21(30-29(36-16)23(15-43-30)32(40)41)20-12-19(33)7-8-26(20)42-10-9-38-17(2)37-25-13-24(34)27(18-5-3-4-6-18)22(14-35)28(25)31(38)39/h5,7-8,11-13,15H,3-4,6,9-10H2,1-2H3,(H,40,41).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 615.09 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-(cyclopenten-1-yl)-7-fluoro-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).