7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C28H22ClN5O4S — CID 164515714

About 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515714) has the molecular formula C28H22ClN5O4S and a molecular weight of 560.04 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515714
• Molecular Formula: C28H22ClN5O4S
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.11
• IUPAC Name: 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(C)nc(C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C28H22ClN5O4S/c1-13-9-19(26-25(31-13)21(12-39-26)28(36)37)18-10-17(29)5-6-22(18)38-8-7-34-16(4)33-24-15(3)32-14(2)20(11-30)23(24)27(34)35/h5-6,9-10,12H,7-8H2,1-4H3,(H,36,37)
• InChIKey: QLEDERCTXVXOCJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	5.60
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-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515714) is 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-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-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(C)nc(C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is QLEDERCTXVXOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O4S/c1-13-9-19(26-25(31-13)21(12-39-26)28(36)37)18-10-17(29)5-6-22(18)38-8-7-34-16(4)33-24-15(3)32-14(2)20(11-30)23(24)27(34)35/h5-6,9-10,12H,7-8H2,1-4H3,(H,36,37).

What are the key properties of 7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-(5-cyano-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 560.04 g/mol, XLogP of 5.60, 6 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-2,6,8-trimethyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).