butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C28H31BrN6O5S — CID 129176848

About butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 129176848) has the molecular formula C28H31BrN6O5S and a molecular weight of 643.56 g/mol. Its IUPAC name is butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 129176848
• Molecular Formula: C28H31BrN6O5S
• Molecular Weight: 643.56 g/mol
• Exact Mass: 642.13
• IUPAC Name: butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: CCCCOC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2ccccc2Br)c1=O
• InChI: InChI=1S/C28H31BrN6O5S/c1-5-6-15-40-26(37)28(3,4)34-23(36)22-18(2)24(35-31-13-14-32-35)41-25(22)33(27(34)38)17-21(39-16-9-12-30)19-10-7-8-11-20(19)29/h7-8,10-11,13-14,21H,5-6,9,15-17H2,1-4H3/t21-/m0/s1
• InChIKey: XUEYZMXTOMESRT-NRFANRHFSA-N
• XLogP: 4.63
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 129176848) is butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)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 butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2ccccc2Br)c1=O.

What is the InChIKey of butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is XUEYZMXTOMESRT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31BrN6O5S/c1-5-6-15-40-26(37)28(3,4)34-23(36)22-18(2)24(35-31-13-14-32-35)41-25(22)33(27(34)38)17-21(39-16-9-12-30)19-10-7-8-11-20(19)29/h7-8,10-11,13-14,21H,5-6,9,15-17H2,1-4H3/t21-/m0/s1.

What are the key properties of butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 643.56 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[1-[(2R)-2-(2-bromophenyl)-2-(2-cyanoethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 129176848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).