4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

C22H23ClF3N4OS2+ — CID 2650018

About 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 2650018) has the molecular formula C22H23ClF3N4OS2+ and a molecular weight of 516.03 g/mol. Its IUPAC name is 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

• Compound Name: 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
• PubChem CID: 2650018
• Molecular Formula: C22H23ClF3N4OS2+
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.09
• IUPAC Name: 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
• SMILES: C[C@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)C1
• InChI: InChI=1S/C22H22ClF3N4OS2/c1-12-2-3-14-16(8-12)32-20-18(14)21(29-17(28-20)11-30-4-6-31-7-5-30)33-19-15(23)9-13(10-27-19)22(24,25)26/h9-10,12H,2-8,11H2,1H3/p+1/t12-/m0/s1
• InChIKey: BOADSSZJXMDYNB-LBPRGKRZSA-O
• XLogP: 4.45
• TPSA: 52.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?

The IUPAC name of 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 2650018) is 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

What is the SMILES notation for 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?

The canonical SMILES for 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is C[C@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(Sc4ncc(C(F)(F)F)cc4Cl)c23)C1.

What is the InChIKey of 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?

The InChIKey is BOADSSZJXMDYNB-LBPRGKRZSA-O. The full InChI is InChI=1S/C22H22ClF3N4OS2/c1-12-2-3-14-16(8-12)32-20-18(14)21(29-17(28-20)11-30-4-6-31-7-5-30)33-19-15(23)9-13(10-27-19)22(24,25)26/h9-10,12H,2-8,11H2,1H3/p+1/t12-/m0/s1.

What are the key properties of 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?

4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 516.03 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 2650018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).