3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione

C25H21ClF2N4O2S — CID 164871510

About 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione

3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione (PubChem CID 164871510) has the molecular formula C25H21ClF2N4O2S and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione
• PubChem CID: 164871510
• Molecular Formula: C25H21ClF2N4O2S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.10
• IUPAC Name: 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione
• SMILES: O=c1ccn(C2CC(F)(F)C2)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3NCCC4)c2s1
• InChI: InChI=1S/C25H21ClF2N4O2S/c26-15-8-14-2-1-5-30-22(14)19(9-15)18-3-6-29-20-10-17(35-23(18)20)13-32-21(33)4-7-31(24(32)34)16-11-25(27,28)12-16/h3-4,6-10,16,30H,1-2,5,11-13H2
• InChIKey: GXFZVLYPNARAMH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione (CID 164871510) is 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione is O=c1ccn(C2CC(F)(F)C2)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3NCCC4)c2s1.

What is the InChIKey of 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione?

The InChIKey is GXFZVLYPNARAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2S/c26-15-8-14-2-1-5-30-22(14)19(9-15)18-3-6-29-20-10-17(35-23(18)20)13-32-21(33)4-7-31(24(32)34)16-11-25(27,28)12-16/h3-4,6-10,16,30H,1-2,5,11-13H2.

What are the key properties of 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione?

3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione has a molecular weight of 514.99 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 164871510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).