7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid

C30H24ClN5O4S — CID 164516000

About 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516000) has the molecular formula C30H24ClN5O4S and a molecular weight of 586.07 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516000
• Molecular Formula: C30H24ClN5O4S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.12
• IUPAC Name: 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: CCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(C4CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C30H24ClN5O4S/c1-3-18-11-20(28-27(35-18)22(14-41-28)30(38)39)19-10-17(31)6-7-24(19)40-9-8-36-15(2)34-23-13-33-26(16-4-5-16)21(12-32)25(23)29(36)37/h6-7,10-11,13-14,16H,3-5,8-9H2,1-2H3,(H,38,39)
• InChIKey: GLBOQGSJIVZLLC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516000) is 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid is CCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(C4CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is GLBOQGSJIVZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O4S/c1-3-18-11-20(28-27(35-18)22(14-41-28)30(38)39)19-10-17(31)6-7-24(19)40-9-8-36-15(2)34-23-13-33-26(16-4-5-16)21(12-32)25(23)29(36)37/h6-7,10-11,13-14,16H,3-5,8-9H2,1-2H3,(H,38,39).

What are the key properties of 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 586.07 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-ethylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).