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

C26H29N7O3S2 — CID 147119271

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

6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (PubChem CID 147119271) has the molecular formula C26H29N7O3S2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.

Molecular Properties

• Compound Name: 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
• PubChem CID: 147119271
• Molecular Formula: C26H29N7O3S2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.18
• IUPAC Name: 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CC(N(C)C)C2)C4)c(=O)n2c1C(=O)NC21CSC1
• InChI: InChI=1S/C26H29N7O3S2/c1-13-6-17(25(36)33-20(13)22(34)30-26(33)10-37-11-26)29-21-19-16-5-4-14(7-18(16)38-23(19)28-12-27-21)24(35)32-8-15(9-32)31(2)3/h6,12,14-15H,4-5,7-11H2,1-3H3,(H,30,34)(H,27,28,29)/t14-/m0/s1
• InChIKey: BOANBGYUNNRANQ-AWEZNQCLSA-N
• XLogP: 1.93
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (CID 147119271) is 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.

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

The canonical SMILES for 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CC(N(C)C)C2)C4)c(=O)n2c1C(=O)NC21CSC1.

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

The InChIKey is BOANBGYUNNRANQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H29N7O3S2/c1-13-6-17(25(36)33-20(13)22(34)30-26(33)10-37-11-26)29-21-19-16-5-4-14(7-18(16)38-23(19)28-12-27-21)24(35)32-8-15(9-32)31(2)3/h6,12,14-15H,4-5,7-11H2,1-3H3,(H,30,34)(H,27,28,29)/t14-/m0/s1.

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

6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione has a molecular weight of 551.70 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is sourced from PubChem (CID 147119271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).