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

C17H15N3OS2 — CID 9457789

IUPAC2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1nc(SCc2nc3ccccc3o2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H15N3OS2/c1-9-10(2)23-17-15(9)16(18-11(3)19-17)22-8-14-20-12-6-4-5-7-13(12)21-14/h4-7H,8H2,1-3H3
InChIKeyQIIIUWAIDWNMCL-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.05
Rot. Bonds3

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

2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 9457789) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID9457789
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1nc(SCc2nc3ccccc3o2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H15N3OS2/c1-9-10(2)23-17-15(9)16(18-11(3)19-17)22-8-14-20-12-6-4-5-7-13(12)21-14/h4-7H,8H2,1-3H3
InChIKeyQIIIUWAIDWNMCL-UHFFFAOYSA-N
XLogP5.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole (CID 9457789) is 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole is Cc1nc(SCc2nc3ccccc3o2)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is QIIIUWAIDWNMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-9-10(2)23-17-15(9)16(18-11(3)19-17)22-8-14-20-12-6-4-5-7-13(12)21-14/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 341.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 9457789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).