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

C16H14N4OS3 — CID 8952313

IUPAC3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(SCc2nc(-c3ccsc3)no2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H14N4OS3/c1-8-9(2)24-16-13(8)15(17-10(3)18-16)23-7-12-19-14(20-21-12)11-4-5-22-6-11/h4-6H,7H2,1-3H3
InChIKeyWDGZFNMJYUKCEK-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.02
Rot. Bonds4

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

3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 8952313) has the molecular formula C16H14N4OS3 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID8952313
Molecular FormulaC16H14N4OS3
Molecular Weight374.52 g/mol
Exact Mass374.03
IUPAC Name3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(SCc2nc(-c3ccsc3)no2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H14N4OS3/c1-8-9(2)24-16-13(8)15(17-10(3)18-16)23-7-12-19-14(20-21-12)11-4-5-22-6-11/h4-6H,7H2,1-3H3
InChIKeyWDGZFNMJYUKCEK-UHFFFAOYSA-N
XLogP5.02
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55772013
5-phenyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
CID 2563242
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
N-(2,3-dimethylphenyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55417218
2-(methylsulfanylmethyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18129305
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66229781
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 37286339
4-[[5,6-dimethyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 43022327
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 17467447

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 8952313) is 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1nc(SCc2nc(-c3ccsc3)no2)c2c(C)c(C)sc2n1.
What is the InChIKey of 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is WDGZFNMJYUKCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS3/c1-8-9(2)24-16-13(8)15(17-10(3)18-16)23-7-12-19-14(20-21-12)11-4-5-22-6-11/h4-6H,7H2,1-3H3.
What are the key properties of 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 374.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8952313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).