methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C16H21N3O3S — CID 26472142

IUPACmethyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCC[C@H](CO)C3)c2c1C
InChIInChI=1S/C16H21N3O3S/c1-9-12-14(19-6-4-5-11(7-19)8-20)17-10(2)18-15(12)23-13(9)16(21)22-3/h11,20H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyJOMJPQGWOPRRQT-NSHDSACASA-N
MW335.43 g/mol
LogP2.30
Rot. Bonds3

About methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26472142) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26472142
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCC[C@H](CO)C3)c2c1C
InChIInChI=1S/C16H21N3O3S/c1-9-12-14(19-6-4-5-11(7-19)8-20)17-10(2)18-15(12)23-13(9)16(21)22-3/h11,20H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyJOMJPQGWOPRRQT-NSHDSACASA-N
XLogP2.30
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 26472142) is methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(N3CCC[C@H](CO)C3)c2c1C.
What is the InChIKey of methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JOMJPQGWOPRRQT-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-9-12-14(19-6-4-5-11(7-19)8-20)17-10(2)18-15(12)23-13(9)16(21)22-3/h11,20H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26472142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).