tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C29H23Cl2N5O4S — CID 155571617

About tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155571617) has the molecular formula C29H23Cl2N5O4S and a molecular weight of 608.51 g/mol. Its IUPAC name is tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 155571617
• Molecular Formula: C29H23Cl2N5O4S
• Molecular Weight: 608.51 g/mol
• Exact Mass: 607.08
• IUPAC Name: tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• SMILES: Cc1nc2cnc(Cl)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)OC(C)(C)C)csc12
• InChI: InChI=1S/C29H23Cl2N5O4S/c1-15-35-21-13-34-26(31)19(12-32)23(21)27(37)36(15)9-10-39-22-6-5-16(30)11-18(22)17-7-8-33-24-20(14-41-25(17)24)28(38)40-29(2,3)4/h5-8,11,13-14H,9-10H2,1-4H3
• InChIKey: PIDSFRSGOBWHRQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 119.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 155571617) is tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is Cc1nc2cnc(Cl)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)OC(C)(C)C)csc12.

What is the InChIKey of tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is PIDSFRSGOBWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O4S/c1-15-35-21-13-34-26(31)19(12-32)23(21)27(37)36(15)9-10-39-22-6-5-16(30)11-18(22)17-7-8-33-24-20(14-41-25(17)24)28(38)40-29(2,3)4/h5-8,11,13-14H,9-10H2,1-4H3.

What are the key properties of tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 608.51 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155571617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).