2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H18F3N3O2S2 — CID 42997945

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 42997945) has the molecular formula C20H18F3N3O2S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 42997945
• Molecular Formula: C20H18F3N3O2S2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.08
• IUPAC Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H18F3N3O2S2/c21-20(22,23)11-4-3-5-12(8-11)24-16(27)10-29-9-15-25-18(28)17-13-6-1-2-7-14(13)30-19(17)26-15/h3-5,8H,1-2,6-7,9-10H2,(H,24,27)(H,25,26,28)
• InChIKey: CVWCUYFJOUPSSF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 42997945) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CVWCUYFJOUPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S2/c21-20(22,23)11-4-3-5-12(8-11)24-16(27)10-29-9-15-25-18(28)17-13-6-1-2-7-14(13)30-19(17)26-15/h3-5,8H,1-2,6-7,9-10H2,(H,24,27)(H,25,26,28).

What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 42997945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).