2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone

C22H21FN4O2S2 — CID 1179317

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C
InChIInChI=1S/C22H21FN4O2S2/c1-12-13(2)31-22-19(12)21(24-11-25-22)30-10-18(28)27-7-5-14(6-8-27)20-16-9-15(23)3-4-17(16)29-26-20/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyGOQNMKWIXYQCHS-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.09
Rot. Bonds4

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 1179317) has the molecular formula C22H21FN4O2S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
PubChem CID1179317
Molecular FormulaC22H21FN4O2S2
Molecular Weight456.57 g/mol
Exact Mass456.11
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C
InChIInChI=1S/C22H21FN4O2S2/c1-12-13(2)31-22-19(12)21(24-11-25-22)30-10-18(28)27-7-5-14(6-8-27)20-16-9-15(23)3-4-17(16)29-26-20/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyGOQNMKWIXYQCHS-UHFFFAOYSA-N
XLogP5.09
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.09
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)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone (CID 1179317) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone is Cc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is GOQNMKWIXYQCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S2/c1-12-13(2)31-22-19(12)21(24-11-25-22)30-10-18(28)27-7-5-14(6-8-27)20-16-9-15(23)3-4-17(16)29-26-20/h3-4,9,11,14H,5-8,10H2,1-2H3.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 456.57 g/mol, XLogP of 5.09, 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)sulfanyl-1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 1179317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).