(5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

C21H18FN3O3S — CID 37179033

About (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

(5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 37179033) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

• Compound Name: (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
• PubChem CID: 37179033
• Molecular Formula: C21H18FN3O3S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.11
• IUPAC Name: (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
• SMILES: N#Cc1ccc(F)c(COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
• InChI: InChI=1S/C21H18FN3O3S/c22-16-6-5-13(10-23)9-14(16)11-28-18(26)7-8-25-12-24-20-19(21(25)27)15-3-1-2-4-17(15)29-20/h5-6,9,12H,1-4,7-8,11H2
• InChIKey: PZPWCXVZWYGQEI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 84.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 37179033) is (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is N#Cc1ccc(F)c(COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1.

What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The InChIKey is PZPWCXVZWYGQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-16-6-5-13(10-23)9-14(16)11-28-18(26)7-8-25-12-24-20-19(21(25)27)15-3-1-2-4-17(15)29-20/h5-6,9,12H,1-4,7-8,11H2.

What are the key properties of (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

(5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 411.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-cyano-2-fluorophenyl)methyl 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 37179033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).