(7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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

C40H41ClF6N8O3S2 — CID 158506962

About (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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 (PubChem CID 158506962) has the molecular formula C40H41ClF6N8O3S2 and a molecular weight of 895.40 g/mol. Its IUPAC name is (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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.

Molecular Properties

• Compound Name: (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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
• PubChem CID: 158506962
• Molecular Formula: C40H41ClF6N8O3S2
• Molecular Weight: 895.40 g/mol
• Exact Mass: 894.23
• IUPAC Name: (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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
• SMILES: CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2.CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1
• InChI: InChI=1S/C25H26F3N5O2S.C15H15ClF3N3OS/c1-3-35-19-9-16-12-29-11-15(16)8-18(19)32-22-21-17-5-4-14(10-20(17)36-23(21)31-13-30-22)24(34)33(2)7-6-25(26,27)28;1-22(5-4-15(17,18)19)14(23)8-2-3-9-10(6-8)24-13-11(9)12(16)20-7-21-13/h8-9,11,13-14H,3-7,10,12H2,1-2H3,(H,30,31,32);7-8H,2-6H2,1H3/t14-;8-/m00/s1
• InChIKey: HKORXWQAOCAJEU-QHVORSOKSA-N
• XLogP: 9.14
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.40
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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?

The IUPAC name of (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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 (CID 158506962) is (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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.

What is the SMILES notation for (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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?

The canonical SMILES for (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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 is CCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2.CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.

What is the InChIKey of (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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?

The InChIKey is HKORXWQAOCAJEU-QHVORSOKSA-N. The full InChI is InChI=1S/C25H26F3N5O2S.C15H15ClF3N3OS/c1-3-35-19-9-16-12-29-11-15(16)8-18(19)32-22-21-17-5-4-14(10-20(17)36-23(21)31-13-30-22)24(34)33(2)7-6-25(26,27)28;1-22(5-4-15(17,18)19)14(23)8-2-3-9-10(6-8)24-13-11(9)12(16)20-7-21-13/h8-9,11,13-14H,3-7,10,12H2,1-2H3,(H,30,31,32);7-8H,2-6H2,1H3/t14-;8-/m00/s1.

What are the key properties of (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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 has a molecular weight of 895.40 g/mol, XLogP of 9.14, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-ethoxy-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 is sourced from PubChem (CID 158506962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).