[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate

C21H23FN2O3S — CID 7932950

IUPAC[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC[C@H](C)Cc1c(C)sc2nc(COC(=O)Cc3ccc(F)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H23FN2O3S/c1-4-12(2)9-16-13(3)28-21-19(16)20(26)23-17(24-21)11-27-18(25)10-14-5-7-15(22)8-6-14/h5-8,12H,4,9-11H2,1-3H3,(H,23,24,26)/t12-/m0/s1
InChIKeyUQYWALFAZXPQJL-LBPRGKRZSA-N
MW402.49 g/mol
LogP4.31
Rot. Bonds7

About [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate

[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate (PubChem CID 7932950) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
PubChem CID7932950
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC[C@H](C)Cc1c(C)sc2nc(COC(=O)Cc3ccc(F)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H23FN2O3S/c1-4-12(2)9-16-13(3)28-21-19(16)20(26)23-17(24-21)11-27-18(25)10-14-5-7-15(22)8-6-14/h5-8,12H,4,9-11H2,1-3H3,(H,23,24,26)/t12-/m0/s1
InChIKeyUQYWALFAZXPQJL-LBPRGKRZSA-N
XLogP4.31
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
CID 7951588
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
CID 7766039
methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8784815
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
2-[methyl-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8784818
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
N-tert-butyl-2-[ethyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
CID 8584911
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500167
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate?
The IUPAC name of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate (CID 7932950) is [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate?
The canonical SMILES for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate is CC[C@H](C)Cc1c(C)sc2nc(COC(=O)Cc3ccc(F)cc3)[nH]c(=O)c12.
What is the InChIKey of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate?
The InChIKey is UQYWALFAZXPQJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-4-12(2)9-16-13(3)28-21-19(16)20(26)23-17(24-21)11-27-18(25)10-14-5-7-15(22)8-6-14/h5-8,12H,4,9-11H2,1-3H3,(H,23,24,26)/t12-/m0/s1.
What are the key properties of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate?
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate has a molecular weight of 402.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7932950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).