6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H27N3O2S2 — CID 7600347

IUPAC6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c12
InChIInChI=1S/C19H27N3O2S2/c1-4-12(2)10-14-13(3)26-18-16(14)17(24)20-19(21-18)25-11-15(23)22-8-6-5-7-9-22/h12H,4-11H2,1-3H3,(H,20,21,24)/t12-/m1/s1
InChIKeyRCPJXUSZUOJKDE-GFCCVEGCSA-N
MW393.58 g/mol
LogP3.99
Rot. Bonds6

About 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7600347) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7600347
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c12
InChIInChI=1S/C19H27N3O2S2/c1-4-12(2)10-14-13(3)26-18-16(14)17(24)20-19(21-18)25-11-15(23)22-8-6-5-7-9-22/h12H,4-11H2,1-3H3,(H,20,21,24)/t12-/m1/s1
InChIKeyRCPJXUSZUOJKDE-GFCCVEGCSA-N
XLogP3.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7600347) is 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RCPJXUSZUOJKDE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-4-12(2)10-14-13(3)26-18-16(14)17(24)20-19(21-18)25-11-15(23)22-8-6-5-7-9-22/h12H,4-11H2,1-3H3,(H,20,21,24)/t12-/m1/s1.
What are the key properties of 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 393.58 g/mol, XLogP of 3.99, 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]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7600347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).