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

C26H14ClN5O3S — CID 164515841

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

7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515841) has the molecular formula C26H14ClN5O3S and a molecular weight of 511.95 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[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-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515841
• Molecular Formula: C26H14ClN5O3S
• Molecular Weight: 511.95 g/mol
• Exact Mass: 511.05
• IUPAC Name: 7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(C#N)cc2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C26H14ClN5O3S/c1-14-31-22-12-30-17(11-28)10-20(22)25(33)32(14)8-2-3-15-4-5-16(27)9-19(15)18-6-7-29-23-21(26(34)35)13-36-24(18)23/h4-7,9-10,12-13H,8H2,1H3,(H,34,35)
• InChIKey: MUGMOTJLNOEPDN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 121.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.95
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
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-(6-cyano-2-methyl-4-oxopyrido[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-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164515841) is 7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[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-(6-cyano-2-methyl-4-oxopyrido[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-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(C#N)cc2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

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

The InChIKey is MUGMOTJLNOEPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClN5O3S/c1-14-31-22-12-30-17(11-28)10-20(22)25(33)32(14)8-2-3-15-4-5-16(27)9-19(15)18-6-7-29-23-21(26(34)35)13-36-24(18)23/h4-7,9-10,12-13H,8H2,1H3,(H,34,35).

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

7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 511.95 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).