[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C18H21N3O4S — CID 7561294

IUPAC[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)O[C@H]4CCOC4=O)CC3)c2c1C
InChIInChI=1S/C18H21N3O4S/c1-10-11(2)26-16-14(10)15(19-9-20-16)21-6-3-12(4-7-21)17(22)25-13-5-8-24-18(13)23/h9,12-13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyKTLRPHZBTLFQBR-ZDUSSCGKSA-N
MW375.45 g/mol
LogP2.38
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 7561294) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID7561294
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)O[C@H]4CCOC4=O)CC3)c2c1C
InChIInChI=1S/C18H21N3O4S/c1-10-11(2)26-16-14(10)15(19-9-20-16)21-6-3-12(4-7-21)17(22)25-13-5-8-24-18(13)23/h9,12-13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyKTLRPHZBTLFQBR-ZDUSSCGKSA-N
XLogP2.38
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 7561294) is [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1sc2ncnc(N3CCC(C(=O)O[C@H]4CCOC4=O)CC3)c2c1C.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is KTLRPHZBTLFQBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10-11(2)26-16-14(10)15(19-9-20-16)21-6-3-12(4-7-21)17(22)25-13-5-8-24-18(13)23/h9,12-13H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7561294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).