3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C26H26ClN5O2S — CID 170428943

About 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 170428943) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 170428943
• Molecular Formula: C26H26ClN5O2S
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O
• InChI: InChI=1S/C26H26ClN5O2S/c1-30-10-6-23(33)32(26(30)34)15-19-13-22-25(35-19)20(5-8-29-22)21-12-17(27)11-16-3-2-9-31(24(16)21)18-4-7-28-14-18/h5-6,8,10-13,18,28H,2-4,7,9,14-15H2,1H3/t18-/m0/s1
• InChIKey: RQJQNTMYMCHVAW-SFHVURJKSA-N
• XLogP: 3.64
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 170428943) is 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O.

What is the InChIKey of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is RQJQNTMYMCHVAW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-30-10-6-23(33)32(26(30)34)15-19-13-22-25(35-19)20(5-8-29-22)21-12-17(27)11-16-3-2-9-31(24(16)21)18-4-7-28-14-18/h5-6,8,10-13,18,28H,2-4,7,9,14-15H2,1H3/t18-/m0/s1.

What are the key properties of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 508.05 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170428943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).