[2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate

C27H29N7O5S — CID 145320062

About [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate

[2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate (PubChem CID 145320062) has the molecular formula C27H29N7O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate
• PubChem CID: 145320062
• Molecular Formula: C27H29N7O5S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.20
• IUPAC Name: [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate
• SMILES: CCC(C)NC(=O)C(C)(C#N)n1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2ccccc2OC(C)=O)c1=O
• InChI: InChI=1S/C27H29N7O5S/c1-6-16(2)31-25(37)27(5,15-28)33-22(36)21-17(3)23(34-29-12-13-30-34)40-24(21)32(26(33)38)14-11-19-9-7-8-10-20(19)39-18(4)35/h7-10,12-13,16H,6,11,14H2,1-5H3,(H,31,37)
• InChIKey: USGBCOWWHWJGPW-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 153.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate?

The IUPAC name of [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate (CID 145320062) is [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate.

What is the SMILES notation for [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate?

The canonical SMILES for [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate is CCC(C)NC(=O)C(C)(C#N)n1c(=O)c2c(C)c(-n3nccn3)sc2n(CCc2ccccc2OC(C)=O)c1=O.

What is the InChIKey of [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate?

The InChIKey is USGBCOWWHWJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5S/c1-6-16(2)31-25(37)27(5,15-28)33-22(36)21-17(3)23(34-29-12-13-30-34)40-24(21)32(26(33)38)14-11-19-9-7-8-10-20(19)39-18(4)35/h7-10,12-13,16H,6,11,14H2,1-5H3,(H,31,37).

What are the key properties of [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate?

[2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate has a molecular weight of 563.64 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[1-(butan-2-ylamino)-2-cyano-1-oxopropan-2-yl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl]phenyl] acetate is sourced from PubChem (CID 145320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).