3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole

C14H16N4OS2 — CID 47069693

IUPAC3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1sc2ncnc(SCc3noc(C(C)C)n3)c2c1C
InChIInChI=1S/C14H16N4OS2/c1-7(2)12-17-10(18-19-12)5-20-13-11-8(3)9(4)21-14(11)16-6-15-13/h6-7H,5H2,1-4H3
InChIKeyTZANSJXFYWQRQA-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.11
Rot. Bonds4

About 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 47069693) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID47069693
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1sc2ncnc(SCc3noc(C(C)C)n3)c2c1C
InChIInChI=1S/C14H16N4OS2/c1-7(2)12-17-10(18-19-12)5-20-13-11-8(3)9(4)21-14(11)16-6-15-13/h6-7H,5H2,1-4H3
InChIKeyTZANSJXFYWQRQA-UHFFFAOYSA-N
XLogP4.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 47069693) is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole is Cc1sc2ncnc(SCc3noc(C(C)C)n3)c2c1C.
What is the InChIKey of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is TZANSJXFYWQRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-7(2)12-17-10(18-19-12)5-20-13-11-8(3)9(4)21-14(11)16-6-15-13/h6-7H,5H2,1-4H3.
What are the key properties of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 320.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 47069693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).