7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C28H26ClN5O4S2 — CID 164516437

About 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516437) has the molecular formula C28H26ClN5O4S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516437
• Molecular Formula: C28H26ClN5O4S2
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.11
• IUPAC Name: 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cncc(SCCN(C)C)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C28H26ClN5O4S2/c1-16-32-21-13-30-14-23(39-11-9-33(2)3)24(21)27(35)34(16)8-10-38-22-5-4-17(29)12-19(22)18-6-7-31-25-20(28(36)37)15-40-26(18)25/h4-7,12-15H,8-11H2,1-3H3,(H,36,37)
• InChIKey: OEDPKVWLVRUQHD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.46
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-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516437) is 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cncc(SCCN(C)C)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is OEDPKVWLVRUQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4S2/c1-16-32-21-13-30-14-23(39-11-9-33(2)3)24(21)27(35)34(16)8-10-38-22-5-4-17(29)12-19(22)18-6-7-31-25-20(28(36)37)15-40-26(18)25/h4-7,12-15H,8-11H2,1-3H3,(H,36,37).

What are the key properties of 7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 596.13 g/mol, XLogP of 5.46, 10 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-[2-(dimethylamino)ethylsulfanyl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).