4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C36H38ClN11O3S2 — CID 161107035

About 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 161107035) has the molecular formula C36H38ClN11O3S2 and a molecular weight of 772.36 g/mol. Its IUPAC name is 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 161107035
• Molecular Formula: C36H38ClN11O3S2
• Molecular Weight: 772.36 g/mol
• Exact Mass: 771.23
• IUPAC Name: 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OCCN=[N+]=[N-])CN=C5)c23)C1
• InChI: InChI=1S/C23H24N8O2S.C13H14ClN3OS/c1-31(2)23(32)13-3-4-16-19(9-13)34-22-20(16)21(26-12-27-22)29-17-7-14-10-25-11-15(14)8-18(17)33-6-5-28-30-24;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,26,27,29);6-7H,3-5H2,1-2H3
• InChIKey: UJEPIBNKCGTQKC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 174.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.36
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 161107035) is 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OCCN=[N+]=[N-])CN=C5)c23)C1.

What is the InChIKey of 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is UJEPIBNKCGTQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S.C13H14ClN3OS/c1-31(2)23(32)13-3-4-16-19(9-13)34-22-20(16)21(26-12-27-22)29-17-7-14-10-25-11-15(14)8-18(17)33-6-5-28-30-24;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,26,27,29);6-7H,3-5H2,1-2H3.

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

4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 772.36 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 161107035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).