6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione

C24H24N6O5S2 — CID 153301396

About 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione

6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (PubChem CID 153301396) has the molecular formula C24H24N6O5S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.

Molecular Properties

• Compound Name: 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
• PubChem CID: 153301396
• Molecular Formula: C24H24N6O5S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.12
• IUPAC Name: 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CCC2)C4)c(=O)n2c1C(=O)NC21CS(=O)(=O)C1
• InChI: InChI=1S/C24H24N6O5S2/c1-12-7-15(23(33)30-18(12)20(31)28-24(30)9-37(34,35)10-24)27-19-17-14-4-3-13(22(32)29-5-2-6-29)8-16(14)36-21(17)26-11-25-19/h7,11,13H,2-6,8-10H2,1H3,(H,28,31)(H,25,26,27)/t13-/m0/s1
• InChIKey: IKENPXNWBNDZKS-ZDUSSCGKSA-N
• XLogP: 1.07
• TPSA: 143.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (CID 153301396) is 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.

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

The canonical SMILES for 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CCC2)C4)c(=O)n2c1C(=O)NC21CS(=O)(=O)C1.

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

The InChIKey is IKENPXNWBNDZKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24N6O5S2/c1-12-7-15(23(33)30-18(12)20(31)28-24(30)9-37(34,35)10-24)27-19-17-14-4-3-13(22(32)29-5-2-6-29)8-16(14)36-21(17)26-11-25-19/h7,11,13H,2-6,8-10H2,1H3,(H,28,31)(H,25,26,27)/t13-/m0/s1.

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

6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione has a molecular weight of 540.63 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is sourced from PubChem (CID 153301396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).