2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H19N3O2S — CID 97227888

IUPAC2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc([C@@H]3CC(=O)N(CC4CCC4)C3)[nH]c(=O)c12
InChIInChI=1S/C16H19N3O2S/c1-9-8-22-16-13(9)15(21)17-14(18-16)11-5-12(20)19(7-11)6-10-3-2-4-10/h8,10-11H,2-7H2,1H3,(H,17,18,21)/t11-/m1/s1
InChIKeyAGQVLXPAJOIWKJ-LLVKDONJSA-N
MW317.41 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 97227888) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID97227888
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc([C@@H]3CC(=O)N(CC4CCC4)C3)[nH]c(=O)c12
InChIInChI=1S/C16H19N3O2S/c1-9-8-22-16-13(9)15(21)17-14(18-16)11-5-12(20)19(7-11)6-10-3-2-4-10/h8,10-11H,2-7H2,1H3,(H,17,18,21)/t11-/m1/s1
InChIKeyAGQVLXPAJOIWKJ-LLVKDONJSA-N
XLogP2.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 97227888) is 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc([C@@H]3CC(=O)N(CC4CCC4)C3)[nH]c(=O)c12.
What is the InChIKey of 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AGQVLXPAJOIWKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-9-8-22-16-13(9)15(21)17-14(18-16)11-5-12(20)19(7-11)6-10-3-2-4-10/h8,10-11H,2-7H2,1H3,(H,17,18,21)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 97227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).