benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C32H29FN6O4S — CID 129176970

About benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 129176970) has the molecular formula C32H29FN6O4S and a molecular weight of 612.69 g/mol. Its IUPAC name is benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 129176970
• Molecular Formula: C32H29FN6O4S
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.20
• IUPAC Name: benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)OCc1ccccc1)c(=O)n2CCc1cc(F)ccc1/C=C/CC#N
• InChI: InChI=1S/C32H29FN6O4S/c1-21-26-27(40)38(32(2,3)30(41)43-20-22-9-5-4-6-10-22)31(42)37(29(26)44-28(21)39-35-16-17-36-39)18-14-24-19-25(33)13-12-23(24)11-7-8-15-34/h4-7,9-13,16-17,19H,8,14,18,20H2,1-3H3/b11-7+
• InChIKey: YTOBZOVNIMKYAI-YRNVUSSQSA-N
• XLogP: 4.90
• TPSA: 124.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 129176970) is benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

What is the SMILES notation for benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)OCc1ccccc1)c(=O)n2CCc1cc(F)ccc1/C=C/CC#N.

What is the InChIKey of benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is YTOBZOVNIMKYAI-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H29FN6O4S/c1-21-26-27(40)38(32(2,3)30(41)43-20-22-9-5-4-6-10-22)31(42)37(29(26)44-28(21)39-35-16-17-36-39)18-14-24-19-25(33)13-12-23(24)11-7-8-15-34/h4-7,9-13,16-17,19H,8,14,18,20H2,1-3H3/b11-7+.

What are the key properties of benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 612.69 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 129176970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).