2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

C21H20FN3OS2 — CID 1435186

About 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 1435186) has the molecular formula C21H20FN3OS2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 1435186
• Molecular Formula: C21H20FN3OS2
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.10
• IUPAC Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccccc1F
• InChI: InChI=1S/C21H20FN3OS2/c22-14-6-2-3-7-15(14)23-17(26)11-27-20-18-13-5-1-4-8-16(13)28-21(18)25-19(24-20)12-9-10-12/h2-3,6-7,12H,1,4-5,8-11H2,(H,23,26)
• InChIKey: RPBJMGIOTINAPN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 1435186) is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)Nc1ccccc1F.

What is the InChIKey of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The InChIKey is RPBJMGIOTINAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS2/c22-14-6-2-3-7-15(14)23-17(26)11-27-20-18-13-5-1-4-8-16(13)28-21(18)25-19(24-20)12-9-10-12/h2-3,6-7,12H,1,4-5,8-11H2,(H,23,26).

What are the key properties of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).