(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C17H23N3O3S — CID 135106797

IUPAC(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(c2ncnc3sc(C)c(C)c23)CC[C@H]1O
InChIInChI=1S/C17H23N3O3S/c1-4-6-17(16(22)23)8-20(7-5-12(17)21)14-13-10(2)11(3)24-15(13)19-9-18-14/h9,12,21H,4-8H2,1-3H3,(H,22,23)/t12-,17+/m1/s1
InChIKeyPLYZRSJFIVRPOS-PXAZEXFGSA-N
MW349.46 g/mol
LogP2.75
Rot. Bonds4

About (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 135106797) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID135106797
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(c2ncnc3sc(C)c(C)c23)CC[C@H]1O
InChIInChI=1S/C17H23N3O3S/c1-4-6-17(16(22)23)8-20(7-5-12(17)21)14-13-10(2)11(3)24-15(13)19-9-18-14/h9,12,21H,4-8H2,1-3H3,(H,22,23)/t12-,17+/m1/s1
InChIKeyPLYZRSJFIVRPOS-PXAZEXFGSA-N
XLogP2.75
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 135106797) is (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CN(c2ncnc3sc(C)c(C)c23)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is PLYZRSJFIVRPOS-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-6-17(16(22)23)8-20(7-5-12(17)21)14-13-10(2)11(3)24-15(13)19-9-18-14/h9,12,21H,4-8H2,1-3H3,(H,22,23)/t12-,17+/m1/s1.
What are the key properties of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 349.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135106797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).