(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C25H26N6O4S2 — CID 90015325

About (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 90015325) has the molecular formula C25H26N6O4S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 90015325
• Molecular Formula: C25H26N6O4S2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.15
• IUPAC Name: (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CC2(CCS2(=O)=O)C1)C3
• InChI: InChI=1S/C25H26N6O4S2/c1-2-35-19-9-17-15(10-28-30-17)7-18(19)29-22-21-16-4-3-14(8-20(16)36-23(21)27-13-26-22)24(32)31-11-25(12-31)5-6-37(25,33)34/h7,9-10,13-14H,2-6,8,11-12H2,1H3,(H,28,30)(H,26,27,29)
• InChIKey: MPPLSBIGBGMQCK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 90015325) is (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CC2(CCS2(=O)=O)C1)C3.

What is the InChIKey of (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is MPPLSBIGBGMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S2/c1-2-35-19-9-17-15(10-28-30-17)7-18(19)29-22-21-16-4-3-14(8-20(16)36-23(21)27-13-26-22)24(32)31-11-25(12-31)5-6-37(25,33)34/h7,9-10,13-14H,2-6,8,11-12H2,1H3,(H,28,30)(H,26,27,29).

What are the key properties of (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 538.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 90015325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).