1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

C25H24N6O2S — CID 161152969

About 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (PubChem CID 161152969) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 161152969
• Molecular Formula: C25H24N6O2S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• SMILES: CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N1CC(C#N)C1)C4)C=NC2
• InChI: InChI=1S/C25H24N6O2S/c1-2-33-20-6-17-10-27-9-16(17)5-19(20)30-23-22-18-4-3-15(25(32)31-11-14(8-26)12-31)7-21(18)34-24(22)29-13-28-23/h5-6,9,13-15H,2-4,7,10-12H2,1H3,(H,28,29,30)
• InChIKey: ILQWBJCOALTLAI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 103.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (CID 161152969) is 1-[4-[(6-ethoxy-1H-isoindol-5-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-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N1CC(C#N)C1)C4)C=NC2.

What is the InChIKey of 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The InChIKey is ILQWBJCOALTLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-2-33-20-6-17-10-27-9-16(17)5-19(20)30-23-22-18-4-3-15(25(32)31-11-14(8-26)12-31)7-21(18)34-24(22)29-13-28-23/h5-6,9,13-15H,2-4,7,10-12H2,1H3,(H,28,29,30).

What are the key properties of 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile has a molecular weight of 472.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 161152969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).