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

C46H47F3N10O3S3 — CID 159095344

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

(7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159095344) has the molecular formula C46H47F3N10O3S3 and a molecular weight of 941.14 g/mol. Its IUPAC name is (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159095344
• Molecular Formula: C46H47F3N10O3S3
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.29
• IUPAC Name: (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCCSc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2.CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1
• InChI: InChI=1S/C24H27N5OS2.C22H20F3N5O2S/c1-4-7-31-20-10-16-12-25-11-15(16)8-18(20)28-22-21-17-6-5-14(24(30)29(2)3)9-19(17)32-23(21)27-13-26-22;1-30(2)21(31)11-3-4-14-17(7-11)33-20-18(14)19(27-10-28-20)29-15-5-12-8-26-9-13(12)6-16(15)32-22(23,24)25/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,26,27,28);5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29)/t14-;11-/m00/s1
• InChIKey: KCPBDKTWOWDPAE-YLLOQBOYSA-N
• XLogP: 9.52
• TPSA: 150.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159095344) is (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCCSc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2.CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1.

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

The InChIKey is KCPBDKTWOWDPAE-YLLOQBOYSA-N. The full InChI is InChI=1S/C24H27N5OS2.C22H20F3N5O2S/c1-4-7-31-20-10-16-12-25-11-15(16)8-18(20)28-22-21-17-6-5-14(24(30)29(2)3)9-19(17)32-23(21)27-13-26-22;1-30(2)21(31)11-3-4-14-17(7-11)33-20-18(14)19(27-10-28-20)29-15-5-12-8-26-9-13(12)6-16(15)32-22(23,24)25/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,26,27,28);5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29)/t14-;11-/m00/s1.

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

(7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 941.14 g/mol, XLogP of 9.52, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N,N-dimethyl-4-[(6-propylsulfanyl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159095344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).