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

C21H21ClF3N4OS2+ — CID 2109712

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

4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 2109712) has the molecular formula C21H21ClF3N4OS2+ and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

• Compound Name: 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
• PubChem CID: 2109712
• Molecular Formula: C21H21ClF3N4OS2+
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.08
• IUPAC Name: 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
• SMILES: FC(F)(F)c1cnc(Sc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCCC4)c(Cl)c1
• InChI: InChI=1S/C21H20ClF3N4OS2/c22-14-9-12(21(23,24)25)10-26-18(14)32-20-17-13-3-1-2-4-15(13)31-19(17)27-16(28-20)11-29-5-7-30-8-6-29/h9-10H,1-8,11H2/p+1
• InChIKey: AHRRSWKVXYFTDN-UHFFFAOYSA-O
• XLogP: 4.20
• TPSA: 52.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 2109712) is 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

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

The canonical SMILES for 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is FC(F)(F)c1cnc(Sc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCCC4)c(Cl)c1.

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

The InChIKey is AHRRSWKVXYFTDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClF3N4OS2/c22-14-9-12(21(23,24)25)10-26-18(14)32-20-17-13-3-1-2-4-15(13)31-19(17)27-16(28-20)11-29-5-7-30-8-6-29/h9-10H,1-8,11H2/p+1.

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

4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 502.01 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 2109712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).