7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C27H18Cl2N4O6S2 — CID 164515715

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

7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515715) has the molecular formula C27H18Cl2N4O6S2 and a molecular weight of 629.50 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515715
• Molecular Formula: C27H18Cl2N4O6S2
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.00
• IUPAC Name: 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(Cl)c(S(C)(=O)=O)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C27H18Cl2N4O6S2/c1-13-32-20-10-19(29)25(41(2,37)38)17(11-30)22(20)26(34)33(13)7-8-39-21-4-3-14(28)9-16(21)15-5-6-31-23-18(27(35)36)12-40-24(15)23/h3-6,9-10,12H,7-8H2,1-2H3,(H,35,36)
• InChIKey: QYMFSHDXWSVWDR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 152.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515715) is 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(Cl)c(S(C)(=O)=O)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

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

The InChIKey is QYMFSHDXWSVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O6S2/c1-13-32-20-10-19(29)25(41(2,37)38)17(11-30)22(20)26(34)33(13)7-8-39-21-4-3-14(28)9-16(21)15-5-6-31-23-18(27(35)36)12-40-24(15)23/h3-6,9-10,12H,7-8H2,1-2H3,(H,35,36).

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

7-[5-chloro-2-[2-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 629.50 g/mol, XLogP of 5.34, 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-(7-chloro-5-cyano-2-methyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).