(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one

C14H17N3OS2 — CID 95346513

IUPAC(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one
SMILESCc1nc(S[C@H]2CCN(C)C2=O)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H17N3OS2/c1-7-8(2)19-12-11(7)13(16-9(3)15-12)20-10-5-6-17(4)14(10)18/h10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyRDKSCRUGNMFSKM-JTQLQIEISA-N
MW307.44 g/mol
LogP2.94
Rot. Bonds2

About (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one

(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one (PubChem CID 95346513) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one
PubChem CID95346513
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one
SMILESCc1nc(S[C@H]2CCN(C)C2=O)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H17N3OS2/c1-7-8(2)19-12-11(7)13(16-9(3)15-12)20-10-5-6-17(4)14(10)18/h10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyRDKSCRUGNMFSKM-JTQLQIEISA-N
XLogP2.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one?
The IUPAC name of (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one (CID 95346513) is (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one is Cc1nc(S[C@H]2CCN(C)C2=O)c2c(C)c(C)sc2n1.
What is the InChIKey of (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one?
The InChIKey is RDKSCRUGNMFSKM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-7-8(2)19-12-11(7)13(16-9(3)15-12)20-10-5-6-17(4)14(10)18/h10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one?
(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one has a molecular weight of 307.44 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 95346513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).