ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C28H33FN4O7S — CID 129178566

About ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129178566) has the molecular formula C28H33FN4O7S and a molecular weight of 588.66 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 129178566
• Molecular Formula: C28H33FN4O7S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C28H33FN4O7S/c1-7-31-26(36)28(4,5)33-23(34)21-16(3)22(25(35)39-8-2)41-24(21)32(27(33)37)15-20(40-13-9-12-30)18-14-17(29)10-11-19(18)38-6/h10-11,14,20H,7-9,13,15H2,1-6H3,(H,31,36)/t20-/m0/s1
• InChIKey: OEDVMDYVPOSRLM-FQEVSTJZSA-N
• XLogP: 3.40
• TPSA: 141.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 129178566) is ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is OEDVMDYVPOSRLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN4O7S/c1-7-31-26(36)28(4,5)33-23(34)21-16(3)22(25(35)39-8-2)41-24(21)32(27(33)37)15-20(40-13-9-12-30)18-14-17(29)10-11-19(18)38-6/h10-11,14,20H,7-9,13,15H2,1-6H3,(H,31,36)/t20-/m0/s1.

What are the key properties of ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129178566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).