3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C27H31FN6O6S — CID 129101132

IUPAC3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCO[C@@H](Cn1c(=O)n([C@@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C27H31FN6O6S/c1-16-22-23(36)33(27(2)13-21(35)31(3)15-27)26(37)32(25(22)41-24(16)34-29-8-9-30-34)14-20(40-11-10-38-4)18-12-17(28)6-7-19(18)39-5/h6-9,12,20H,10-11,13-15H2,1-5H3/t20-,27-/m0/s1
InChIKeyXBVUDOFUHDWCJN-DCFHFQCYSA-N
MW586.65 g/mol
LogP2.24
Rot. Bonds10

About 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101132) has the molecular formula C27H31FN6O6S and a molecular weight of 586.65 g/mol. Its IUPAC name is 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129101132
Molecular FormulaC27H31FN6O6S
Molecular Weight586.65 g/mol
Exact Mass586.20
IUPAC Name3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCO[C@@H](Cn1c(=O)n([C@@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C27H31FN6O6S/c1-16-22-23(36)33(27(2)13-21(35)31(3)15-27)26(37)32(25(22)41-24(16)34-29-8-9-30-34)14-20(40-11-10-38-4)18-12-17(28)6-7-19(18)39-5/h6-9,12,20H,10-11,13-15H2,1-5H3/t20-,27-/m0/s1
InChIKeyXBVUDOFUHDWCJN-DCFHFQCYSA-N
XLogP2.24
TPSA122.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101132) is 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n([C@@]2(C)CC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XBVUDOFUHDWCJN-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H31FN6O6S/c1-16-22-23(36)33(27(2)13-21(35)31(3)15-27)26(37)32(25(22)41-24(16)34-29-8-9-30-34)14-20(40-11-10-38-4)18-12-17(28)6-7-19(18)39-5/h6-9,12,20H,10-11,13-15H2,1-5H3/t20-,27-/m0/s1.
What are the key properties of 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 586.65 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,3-dimethyl-5-oxopyrrolidin-3-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).