[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate

C26H27ClF3N3O5S — CID 118016334

About [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate

[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate (PubChem CID 118016334) has the molecular formula C26H27ClF3N3O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
• PubChem CID: 118016334
• Molecular Formula: C26H27ClF3N3O5S
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.13
• IUPAC Name: [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
• SMILES: CC(=O)OC1CCN(C(=O)c2sc3c(c2C)c(=O)n(CCc2ccc(Cl)cc2)c(=O)n3CCC(F)(F)F)CC1
• InChI: InChI=1S/C26H27ClF3N3O5S/c1-15-20-22(35)32(13-7-17-3-5-18(27)6-4-17)25(37)33(14-10-26(28,29)30)24(20)39-21(15)23(36)31-11-8-19(9-12-31)38-16(2)34/h3-6,19H,7-14H2,1-2H3
• InChIKey: AREWBHNZMDJLMR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 90.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate?

The IUPAC name of [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate (CID 118016334) is [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate.

What is the SMILES notation for [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate?

The canonical SMILES for [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(C(=O)c2sc3c(c2C)c(=O)n(CCc2ccc(Cl)cc2)c(=O)n3CCC(F)(F)F)CC1.

What is the InChIKey of [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate?

The InChIKey is AREWBHNZMDJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5S/c1-15-20-22(35)32(13-7-17-3-5-18(27)6-4-17)25(37)33(14-10-26(28,29)30)24(20)39-21(15)23(36)31-11-8-19(9-12-31)38-16(2)34/h3-6,19H,7-14H2,1-2H3.

What are the key properties of [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate?

[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate has a molecular weight of 586.03 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate is sourced from PubChem (CID 118016334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).