methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

C29H28ClN3O5S — CID 171568859

About methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate

methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (PubChem CID 171568859) has the molecular formula C29H28ClN3O5S and a molecular weight of 566.08 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 171568859
• Molecular Formula: C29H28ClN3O5S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.14
• IUPAC Name: methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4c(c3=O)CC(=O)CC4(C)C)cc(C)nc12
• InChI: InChI=1S/C29H28ClN3O5S/c1-15-10-20(25-24(31-15)22(14-39-25)28(36)37-5)19-11-17(30)6-7-23(19)38-9-8-33-16(2)32-26-21(27(33)35)12-18(34)13-29(26,3)4/h6-7,10-11,14H,8-9,12-13H2,1-5H3
• InChIKey: KMLVYKVMGJQLDA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 100.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate (CID 171568859) is methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4c(c3=O)CC(=O)CC4(C)C)cc(C)nc12.

What is the InChIKey of methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is KMLVYKVMGJQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S/c1-15-10-20(25-24(31-15)22(14-39-25)28(36)37-5)19-11-17(30)6-7-23(19)38-9-8-33-16(2)32-26-21(27(33)35)12-18(34)13-29(26,3)4/h6-7,10-11,14H,8-9,12-13H2,1-5H3.

What are the key properties of methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate?

methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 566.08 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-chloro-2-[2-(2,8,8-trimethyl-4,6-dioxo-5,7-dihydroquinazolin-3-yl)ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 171568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).