1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

C25H22ClN7O3S — CID 135258768

About 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (PubChem CID 135258768) has the molecular formula C25H22ClN7O3S and a molecular weight of 536.02 g/mol. Its IUPAC name is 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 135258768
• Molecular Formula: C25H22ClN7O3S
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.12
• IUPAC Name: 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• SMILES: N#CC1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc(Cl)c6n(c5=O)C5(CCC5)NC6=O)c34)C2)C1
• InChI: InChI=1S/C25H22ClN7O3S/c26-15-7-16(24(36)33-19(15)21(34)31-25(33)4-1-5-25)30-20-18-14-3-2-13(23(35)32-9-12(8-27)10-32)6-17(14)37-22(18)29-11-28-20/h7,11-13H,1-6,9-10H2,(H,31,34)(H,28,29,30)/t13-/m0/s1
• InChIKey: SHXQGRCCJAPAMD-ZDUSSCGKSA-N
• XLogP: 2.92
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (CID 135258768) is 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc(Cl)c6n(c5=O)C5(CCC5)NC6=O)c34)C2)C1.

What is the InChIKey of 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The InChIKey is SHXQGRCCJAPAMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22ClN7O3S/c26-15-7-16(24(36)33-19(15)21(34)31-25(33)4-1-5-25)30-20-18-14-3-2-13(23(35)32-9-12(8-27)10-32)6-17(14)37-22(18)29-11-28-20/h7,11-13H,1-6,9-10H2,(H,31,34)(H,28,29,30)/t13-/m0/s1.

What are the key properties of 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile has a molecular weight of 536.02 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 135258768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).