ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate

C29H40FN3O8S — CID 129227494

IUPACethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)C(=O)N(C(C)(C)C(=O)NC(C)C)C(O)N2C[C@H](OCCOC)c1cc(F)ccc1OC
InChIInChI=1S/C29H40FN3O8S/c1-9-40-26(35)23-17(4)22-24(34)33(29(5,6)27(36)31-16(2)3)28(37)32(25(22)42-23)15-21(41-13-12-38-7)19-14-18(30)10-11-20(19)39-8/h10-11,14,16,21,28,37H,9,12-13,15H2,1-8H3,(H,31,36)/t21-,28?/m0/s1
InChIKeyRAVFBXQUEOYPAL-QDLLFRBVSA-N
MW609.72 g/mol
LogP3.63
Rot. Bonds13

About ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129227494) has the molecular formula C29H40FN3O8S and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID129227494
Molecular FormulaC29H40FN3O8S
Molecular Weight609.72 g/mol
Exact Mass609.25
IUPAC Nameethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)C(=O)N(C(C)(C)C(=O)NC(C)C)C(O)N2C[C@H](OCCOC)c1cc(F)ccc1OC
InChIInChI=1S/C29H40FN3O8S/c1-9-40-26(35)23-17(4)22-24(34)33(29(5,6)27(36)31-16(2)3)28(37)32(25(22)42-23)15-21(41-13-12-38-7)19-14-18(30)10-11-20(19)39-8/h10-11,14,16,21,28,37H,9,12-13,15H2,1-8H3,(H,31,36)/t21-,28?/m0/s1
InChIKeyRAVFBXQUEOYPAL-QDLLFRBVSA-N
XLogP3.63
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129178585
ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129227278
2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 139377532
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
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165651
ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129178547
2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 154955447
2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129178654
3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
CID 139367787
ethyl 1-[(2R)-2-(2-cyano-2-methylpropoxy)-2-[4-[2-[6-ethoxycarbonyl-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-(ethylamino)-2-methyl-3-oxopropyl]-2-methoxyphenyl]ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129178648
ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 137496168
3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 129165237

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 129227494) is ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)C(=O)N(C(C)(C)C(=O)NC(C)C)C(O)N2C[C@H](OCCOC)c1cc(F)ccc1OC.
What is the InChIKey of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RAVFBXQUEOYPAL-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H40FN3O8S/c1-9-40-26(35)23-17(4)22-24(34)33(29(5,6)27(36)31-16(2)3)28(37)32(25(22)42-23)15-21(41-13-12-38-7)19-14-18(30)10-11-20(19)39-8/h10-11,14,16,21,28,37H,9,12-13,15H2,1-8H3,(H,31,36)/t21-,28?/m0/s1.
What are the key properties of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129227494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).