(7S)-4-chloro-N,N-dimethyl-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

C35H34ClF3N8O3S2 — CID 159051617

About (7S)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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 159051617) has the molecular formula C35H34ClF3N8O3S2 and a molecular weight of 771.29 g/mol. Its IUPAC name is (7S)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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: 159051617
• Molecular Formula: C35H34ClF3N8O3S2
• Molecular Weight: 771.29 g/mol
• Exact Mass: 770.18
• IUPAC Name: (7S)-4-chloro-N,N-dimethyl-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: CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1
• InChI: InChI=1S/C22H20F3N5O2S.C13H14ClN3OS/c1-30(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;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29);6-7H,3-5H2,1-2H3/t11-;7-/m00/s1
• InChIKey: JXIJCFYBHCZLSF-VNZOWGDASA-N
• XLogP: 7.00
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.29
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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 159051617) is (7S)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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 CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1.

What is the InChIKey of (7S)-4-chloro-N,N-dimethyl-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 JXIJCFYBHCZLSF-VNZOWGDASA-N. The full InChI is InChI=1S/C22H20F3N5O2S.C13H14ClN3OS/c1-30(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;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29);6-7H,3-5H2,1-2H3/t11-;7-/m00/s1.

What are the key properties of (7S)-4-chloro-N,N-dimethyl-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)-4-chloro-N,N-dimethyl-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 771.29 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-chloro-N,N-dimethyl-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 159051617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).