4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C45H47N9O5S2 — CID 159989820

About 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 159989820) has the molecular formula C45H47N9O5S2 and a molecular weight of 858.06 g/mol. Its IUPAC name is 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 159989820
• Molecular Formula: C45H47N9O5S2
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.31
• IUPAC Name: 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CC)C4)C=NC2.CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2
• InChI: InChI=1S/C24H27N5O2S.C21H20N4O3S/c1-4-29(3)24(30)14-6-7-17-20(10-14)32-23-21(17)22(26-13-27-23)28-18-8-15-11-25-12-16(15)9-19(18)31-5-2;1-2-28-16-6-13-9-22-8-12(13)5-15(16)25-19-18-14-4-3-11(21(26)27)7-17(14)29-20(18)24-10-23-19/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);5-6,8,10-11H,2-4,7,9H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: OGUQNAZRFASRAV-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 159989820) is 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CC)C4)C=NC2.CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2.

What is the InChIKey of 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is OGUQNAZRFASRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S.C21H20N4O3S/c1-4-29(3)24(30)14-6-7-17-20(10-14)32-23-21(17)22(26-13-27-23)28-18-8-15-11-25-12-16(15)9-19(18)31-5-2;1-2-28-16-6-13-9-22-8-12(13)5-15(16)25-19-18-14-4-3-11(21(26)27)7-17(14)29-20(18)24-10-23-19/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);5-6,8,10-11H,2-4,7,9H2,1H3,(H,26,27)(H,23,24,25).

What are the key properties of 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 858.06 g/mol, XLogP of 8.30, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 159989820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).