2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

C14H17N3O2S2 — CID 56658822

IUPAC2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC1CCN(c2cc3ncnc(SCC(=O)O)c3s2)CC1
InChIInChI=1S/C14H17N3O2S2/c1-9-2-4-17(5-3-9)11-6-10-13(21-11)14(16-8-15-10)20-7-12(18)19/h6,8-9H,2-5,7H2,1H3,(H,18,19)
InChIKeyWWWBMCWMIYXZEV-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.10
Rot. Bonds4

About 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid

2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 56658822) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID56658822
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCC1CCN(c2cc3ncnc(SCC(=O)O)c3s2)CC1
InChIInChI=1S/C14H17N3O2S2/c1-9-2-4-17(5-3-9)11-6-10-13(21-11)14(16-8-15-10)20-7-12(18)19/h6,8-9H,2-5,7H2,1H3,(H,18,19)
InChIKeyWWWBMCWMIYXZEV-UHFFFAOYSA-N
XLogP3.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid (CID 56658822) is 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is CC1CCN(c2cc3ncnc(SCC(=O)O)c3s2)CC1.
What is the InChIKey of 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is WWWBMCWMIYXZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-9-2-4-17(5-3-9)11-6-10-13(21-11)14(16-8-15-10)20-7-12(18)19/h6,8-9H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 323.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 56658822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).