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

C42H41N9O5S2 — CID 158986231

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

4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158986231) has the molecular formula C42H41N9O5S2 and a molecular weight of 815.98 g/mol. Its IUPAC name is 4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-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-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158986231
• Molecular Formula: C42H41N9O5S2
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.27
• IUPAC Name: 4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)C)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2
• InChI: InChI=1S/C22H23N5O2S.C20H18N4O3S/c1-27(2)22(28)12-4-5-15-18(8-12)30-21-19(15)20(24-11-25-21)26-16-6-13-9-23-10-14(13)7-17(16)29-3;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,25,26);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: JPPHOQQDSWLTKO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-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-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158986231) is 4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-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-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-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-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)C)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2.

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

The InChIKey is JPPHOQQDSWLTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S.C20H18N4O3S/c1-27(2)22(28)12-4-5-15-18(8-12)30-21-19(15)20(24-11-25-21)26-16-6-13-9-23-10-14(13)7-17(16)29-3;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,25,26);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24).

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

4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 815.98 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158986231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).