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

C27H20ClN5O5S — CID 164516193

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

7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516193) has the molecular formula C27H20ClN5O5S and a molecular weight of 562.01 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[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-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516193
• Molecular Formula: C27H20ClN5O5S
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.09
• IUPAC Name: 7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cn(C)c(=O)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C27H20ClN5O5S/c1-13-8-17(24-23(30-13)19(12-39-24)27(36)37)16-9-15(28)4-5-21(16)38-7-6-33-14(2)31-20-11-32(3)25(34)18(10-29)22(20)26(33)35/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,36,37)
• InChIKey: LGTAHJXUQKKDJM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 140.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.29
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-cyano-2,7-dimethyl-4,6-dioxopyrido[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-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516193) is 7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[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-2,7-dimethyl-4,6-dioxopyrido[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-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cn(C)c(=O)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is LGTAHJXUQKKDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O5S/c1-13-8-17(24-23(30-13)19(12-39-24)27(36)37)16-9-15(28)4-5-21(16)38-7-6-33-14(2)31-20-11-32(3)25(34)18(10-29)22(20)26(33)35/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,36,37).

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

7-[5-chloro-2-[2-(5-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 562.01 g/mol, XLogP of 4.29, 6 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-cyano-2,7-dimethyl-4,6-dioxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).