6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C20H27N5OS2 — CID 7877331

IUPAC6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CSc3nnc4n3CCCCC4)[nH]c(=O)c12
InChIInChI=1S/C20H27N5OS2/c1-4-12(2)10-14-13(3)28-19-17(14)18(26)21-15(22-19)11-27-20-24-23-16-8-6-5-7-9-25(16)20/h12H,4-11H2,1-3H3,(H,21,22,26)/t12-/m1/s1
InChIKeyBMZXEOCPTZOJEM-GFCCVEGCSA-N
MW417.60 g/mol
LogP4.49
Rot. Bonds6

About 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7877331) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7877331
Molecular FormulaC20H27N5OS2
Molecular Weight417.60 g/mol
Exact Mass417.17
IUPAC Name6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CSc3nnc4n3CCCCC4)[nH]c(=O)c12
InChIInChI=1S/C20H27N5OS2/c1-4-12(2)10-14-13(3)28-19-17(14)18(26)21-15(22-19)11-27-20-24-23-16-8-6-5-7-9-25(16)20/h12H,4-11H2,1-3H3,(H,21,22,26)/t12-/m1/s1
InChIKeyBMZXEOCPTZOJEM-GFCCVEGCSA-N
XLogP4.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
(7S)-7-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7876979
6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929075
6-methyl-5-[(2R)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929074
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
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
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 41156496
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 7877331) is 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](C)Cc1c(C)sc2nc(CSc3nnc4n3CCCCC4)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BMZXEOCPTZOJEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-4-12(2)10-14-13(3)28-19-17(14)18(26)21-15(22-19)11-27-20-24-23-16-8-6-5-7-9-25(16)20/h12H,4-11H2,1-3H3,(H,21,22,26)/t12-/m1/s1.
What are the key properties of 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7877331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).