7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C26H14ClN5O4S — CID 164516085

About 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516085) has the molecular formula C26H14ClN5O4S and a molecular weight of 527.95 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516085
• Molecular Formula: C26H14ClN5O4S
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.05
• IUPAC Name: 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2c[nH]c(=O)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C26H14ClN5O4S/c1-13-31-20-11-30-24(33)18(10-28)21(20)25(34)32(13)8-2-3-14-4-5-15(27)9-17(14)16-6-7-29-22-19(26(35)36)12-37-23(16)22/h4-7,9,11-12H,8H2,1H3,(H,30,33)(H,35,36)
• InChIKey: GBKJMUGMXGLFTM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516085) is 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2c[nH]c(=O)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is GBKJMUGMXGLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClN5O4S/c1-13-31-20-11-30-24(33)18(10-28)21(20)25(34)32(13)8-2-3-14-4-5-15(27)9-17(14)16-6-7-29-22-19(26(35)36)12-37-23(16)22/h4-7,9,11-12H,8H2,1H3,(H,30,33)(H,35,36).

What are the key properties of 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 527.95 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).