(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol

C15H21N3O2S — CID 50955338

IUPAC(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCc1sc2ncnc(N3C[C@H](OC(C)C)[C@@H](O)C3)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8(2)20-12-6-18(5-11(12)19)14-13-9(3)10(4)21-15(13)17-7-16-14/h7-8,11-12,19H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeyBGYTYGIFEUQJDK-RYUDHWBXSA-N
MW307.42 g/mol
LogP2.28
Rot. Bonds3

About (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol

(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol (PubChem CID 50955338) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
PubChem CID50955338
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCc1sc2ncnc(N3C[C@H](OC(C)C)[C@@H](O)C3)c2c1C
InChIInChI=1S/C15H21N3O2S/c1-8(2)20-12-6-18(5-11(12)19)14-13-9(3)10(4)21-15(13)17-7-16-14/h7-8,11-12,19H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeyBGYTYGIFEUQJDK-RYUDHWBXSA-N
XLogP2.28
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol (CID 50955338) is (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol is Cc1sc2ncnc(N3C[C@H](OC(C)C)[C@@H](O)C3)c2c1C.
What is the InChIKey of (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The InChIKey is BGYTYGIFEUQJDK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-8(2)20-12-6-18(5-11(12)19)14-13-9(3)10(4)21-15(13)17-7-16-14/h7-8,11-12,19H,5-6H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
(3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol has a molecular weight of 307.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol is sourced from PubChem (CID 50955338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).