7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17F3N4O2S2 — CID 136706570

About 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 136706570) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 136706570
• Molecular Formula: C18H17F3N4O2S2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.07
• IUPAC Name: 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)Sc4nc(C(F)(F)F)cc(=O)[nH]4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C18H17F3N4O2S2/c1-7-3-4-9-10(5-7)29-16-13(9)15(27)24-14(25-16)8(2)28-17-22-11(18(19,20)21)6-12(26)23-17/h6-8H,3-5H2,1-2H3,(H,22,23,26)(H,24,25,27)
• InChIKey: MZWTUFZXKBKPGX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 136706570) is 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)Sc4nc(C(F)(F)F)cc(=O)[nH]4)[nH]c(=O)c23)C1.

What is the InChIKey of 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is MZWTUFZXKBKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c1-7-3-4-9-10(5-7)29-16-13(9)15(27)24-14(25-16)8(2)28-17-22-11(18(19,20)21)6-12(26)23-17/h6-8H,3-5H2,1-2H3,(H,22,23,26)(H,24,25,27).

What are the key properties of 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136706570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).