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

C44H42F3N9O5S2 — CID 162016757

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

(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 162016757) has the molecular formula C44H42F3N9O5S2 and a molecular weight of 898.01 g/mol. Its IUPAC name is (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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: (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 162016757
• Molecular Formula: C44H42F3N9O5S2
• Molecular Weight: 898.01 g/mol
• Exact Mass: 897.27
• IUPAC Name: (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2
• InChI: InChI=1S/C24H24F3N5O2S.C20H18N4O3S/c1-32(6-5-24(25,26)27)23(33)13-3-4-16-19(9-13)35-22-20(16)21(29-12-30-22)31-17-7-14-10-28-11-15(14)8-18(17)34-2;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/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,29,30,31);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)/t13-;10-/m00/s1
• InChIKey: YUFAWNKXQDOUMU-RFSNLKLESA-N
• XLogP: 8.46
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.01
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 162016757) is (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.

What is the InChIKey of (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 YUFAWNKXQDOUMU-RFSNLKLESA-N. The full InChI is InChI=1S/C24H24F3N5O2S.C20H18N4O3S/c1-32(6-5-24(25,26)27)23(33)13-3-4-16-19(9-13)35-22-20(16)21(29-12-30-22)31-17-7-14-10-28-11-15(14)8-18(17)34-2;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/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,29,30,31);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)/t13-;10-/m00/s1.

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

(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 898.01 g/mol, XLogP of 8.46, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-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 162016757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).