(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

C88H109Cl2F8N13O10S4 — CID 158025709

About (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 158025709) has the molecular formula C88H109Cl2F8N13O10S4 and a molecular weight of 1860.08 g/mol. Its IUPAC name is (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 158025709
• Molecular Formula: C88H109Cl2F8N13O10S4
• Molecular Weight: 1860.08 g/mol
• Exact Mass: 1857.66
• IUPAC Name: (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: NC(=O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.O=C(Cl)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.O=C(O)[C@H]1CCc2sc3ncnc(Cl)c3c2C1.O=C(O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.OC1CCC(N2CCC(F)(F)CC2)CC1
• InChI: InChI=1S/C22H26ClF2N3O2S.C22H28F2N4O2S.C22H27F2N3O3S.C11H9ClN2O2S.C11H19F2NO/c23-19(29)13-1-6-17-16(11-13)18-20(26-12-27-21(18)31-17)30-15-4-2-14(3-5-15)28-9-7-22(24,25)8-10-28;23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-18-16-11-13(19(25)29)1-6-17(16)31-21(18)27-12-26-20;23-22(24)7-9-27(10-8-22)14-2-4-15(5-3-14)30-19-18-16-11-13(21(28)29)1-6-17(16)31-20(18)26-12-25-19;12-9-8-6-3-5(11(15)16)1-2-7(6)17-10(8)14-4-13-9;12-11(13)5-7-14(8-6-11)9-1-3-10(15)4-2-9/h12-15H,1-11H2;12-15H,1-11H2,(H2,25,29);12-15H,1-11H2,(H,28,29);4-5H,1-3H2,(H,15,16);9-10,15H,1-8H2/t3*13-,14?,15?;5-;/m0000./s1
• InChIKey: FGOTYNAIWRWUFG-UWCNPUJQSA-N
• XLogP: 17.54
• TPSA: 298.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.08
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (CID 158025709) is (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is NC(=O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.O=C(Cl)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.O=C(O)[C@H]1CCc2sc3ncnc(Cl)c3c2C1.O=C(O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.OC1CCC(N2CCC(F)(F)CC2)CC1.

What is the InChIKey of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is FGOTYNAIWRWUFG-UWCNPUJQSA-N. The full InChI is InChI=1S/C22H26ClF2N3O2S.C22H28F2N4O2S.C22H27F2N3O3S.C11H9ClN2O2S.C11H19F2NO/c23-19(29)13-1-6-17-16(11-13)18-20(26-12-27-21(18)31-17)30-15-4-2-14(3-5-15)28-9-7-22(24,25)8-10-28;23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-18-16-11-13(19(25)29)1-6-17(16)31-21(18)27-12-26-20;23-22(24)7-9-27(10-8-22)14-2-4-15(5-3-14)30-19-18-16-11-13(21(28)29)1-6-17(16)31-20(18)26-12-25-19;12-9-8-6-3-5(11(15)16)1-2-7(6)17-10(8)14-4-13-9;12-11(13)5-7-14(8-6-11)9-1-3-10(15)4-2-9/h12-15H,1-11H2;12-15H,1-11H2,(H2,25,29);12-15H,1-11H2,(H,28,29);4-5H,1-3H2,(H,15,16);9-10,15H,1-8H2/t3*13-,14?,15?;5-;/m0000./s1.

What are the key properties of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?

(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 1860.08 g/mol, XLogP of 17.54, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;4-(4,4-difluoropiperidin-1-yl)cyclohexan-1-ol;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 158025709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).