[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate

C20H20F2N2O3S — CID 7951588

IUPAC[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(COC(=O)c3ccc(F)cc3F)[nH]c(=O)c12
InChIInChI=1S/C20H20F2N2O3S/c1-4-10(2)7-14-11(3)28-19-17(14)18(25)23-16(24-19)9-27-20(26)13-6-5-12(21)8-15(13)22/h5-6,8,10H,4,7,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1
InChIKeyGEMWMWPUIJHAIG-SNVBAGLBSA-N
MW406.45 g/mol
LogP4.52
Rot. Bonds6

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

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate (PubChem CID 7951588) has the molecular formula C20H20F2N2O3S and a molecular weight of 406.45 g/mol. Its IUPAC name is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
PubChem CID7951588
Molecular FormulaC20H20F2N2O3S
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(COC(=O)c3ccc(F)cc3F)[nH]c(=O)c12
InChIInChI=1S/C20H20F2N2O3S/c1-4-10(2)7-14-11(3)28-19-17(14)18(25)23-16(24-19)9-27-20(26)13-6-5-12(21)8-15(13)22/h5-6,8,10H,4,7,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1
InChIKeyGEMWMWPUIJHAIG-SNVBAGLBSA-N
XLogP4.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 7932950
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
CID 7766039
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
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-[[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
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
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
N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16571601
[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
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate?
The IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate (CID 7951588) is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate.
What is the SMILES notation for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate?
The canonical SMILES for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate is CC[C@@H](C)Cc1c(C)sc2nc(COC(=O)c3ccc(F)cc3F)[nH]c(=O)c12.
What is the InChIKey of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate?
The InChIKey is GEMWMWPUIJHAIG-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H20F2N2O3S/c1-4-10(2)7-14-11(3)28-19-17(14)18(25)23-16(24-19)9-27-20(26)13-6-5-12(21)8-15(13)22/h5-6,8,10H,4,7,9H2,1-3H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate?
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate has a molecular weight of 406.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate is sourced from PubChem (CID 7951588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).