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

C17H14N4OS2 — CID 2080330

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C
InChIInChI=1S/C17H14N4OS2/c1-10-11(2)24-17-14(10)16(18-9-19-17)23-8-13-20-21-15(22-13)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
InChIKeyPNJABCDGUHWOMR-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.65
Rot. Bonds4

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

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2080330) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2080330
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C
InChIInChI=1S/C17H14N4OS2/c1-10-11(2)24-17-14(10)16(18-9-19-17)23-8-13-20-21-15(22-13)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
InChIKeyPNJABCDGUHWOMR-UHFFFAOYSA-N
XLogP4.65
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 2080330) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PNJABCDGUHWOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-10-11(2)24-17-14(10)16(18-9-19-17)23-8-13-20-21-15(22-13)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 354.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2080330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).