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

C20H22FN3O2S2 — CID 7530590

IUPACN-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c12
InChIInChI=1S/C20H22FN3O2S2/c1-4-11(2)9-13-12(3)28-19-17(13)18(26)23-20(24-19)27-10-16(25)22-15-8-6-5-7-14(15)21/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m1/s1
InChIKeyFYLIRXLNGACQCD-LLVKDONJSA-N
MW419.55 g/mol
LogP4.75
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 7530590) has the molecular formula C20H22FN3O2S2 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID7530590
Molecular FormulaC20H22FN3O2S2
Molecular Weight419.55 g/mol
Exact Mass419.11
IUPAC NameN-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c12
InChIInChI=1S/C20H22FN3O2S2/c1-4-11(2)9-13-12(3)28-19-17(13)18(26)23-20(24-19)27-10-16(25)22-15-8-6-5-7-14(15)21/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m1/s1
InChIKeyFYLIRXLNGACQCD-LLVKDONJSA-N
XLogP4.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 46822332
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 60595728
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031104
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
CID 60613937
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
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
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
N-(cyclopentylcarbamoyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 43031116
N-(1-cyanocyclopentyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530659
ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 46822466

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 7530590) is N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c12.
What is the InChIKey of N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FYLIRXLNGACQCD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22FN3O2S2/c1-4-11(2)9-13-12(3)28-19-17(13)18(26)23-20(24-19)27-10-16(25)22-15-8-6-5-7-14(15)21/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-/m1/s1.
What are the key properties of N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).