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

C30H26ClN5O5S — CID 155463822

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

tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155463822) has the molecular formula C30H26ClN5O5S and a molecular weight of 604.09 g/mol. Its IUPAC name is tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 155463822
• Molecular Formula: C30H26ClN5O5S
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.13
• IUPAC Name: tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c[nH]c(=O)c(C#N)c3c2=O)c2scc(C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C30H26ClN5O5S/c1-15-10-19(26-25(34-15)21(14-42-26)29(39)41-30(3,4)5)18-11-17(31)6-7-23(18)40-9-8-36-16(2)35-22-13-33-27(37)20(12-32)24(22)28(36)38/h6-7,10-11,13-14H,8-9H2,1-5H3,(H,33,37)
• InChIKey: QDAXFVMILLMNIJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (CID 155463822) is tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c[nH]c(=O)c(C#N)c3c2=O)c2scc(C(=O)OC(C)(C)C)c2n1.

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

The InChIKey is QDAXFVMILLMNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O5S/c1-15-10-19(26-25(34-15)21(14-42-26)29(39)41-30(3,4)5)18-11-17(31)6-7-23(18)40-9-8-36-16(2)35-22-13-33-27(37)20(12-32)24(22)28(36)38/h6-7,10-11,13-14H,8-9H2,1-5H3,(H,33,37).

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

tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 604.09 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-chloro-2-[2-(5-cyano-2-methyl-4,6-dioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155463822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).