2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C28H25FN4O3S2 — CID 1285688

IUPAC2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H25FN4O3S2/c1-16-17(2)38-26-24(16)27(35)33(20-6-4-3-5-7-20)28(30-26)37-15-23(34)32-12-10-18(11-13-32)25-21-14-19(29)8-9-22(21)36-31-25/h3-9,14,18H,10-13,15H2,1-2H3
InChIKeyZDMJBXLIZJCZKE-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.84
Rot. Bonds5

About 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1285688) has the molecular formula C28H25FN4O3S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID1285688
Molecular FormulaC28H25FN4O3S2
Molecular Weight548.67 g/mol
Exact Mass548.14
IUPAC Name2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H25FN4O3S2/c1-16-17(2)38-26-24(16)27(35)33(20-6-4-3-5-7-20)28(30-26)37-15-23(34)32-12-10-18(11-13-32)25-21-14-19(29)8-9-22(21)36-31-25/h3-9,14,18H,10-13,15H2,1-2H3
InChIKeyZDMJBXLIZJCZKE-UHFFFAOYSA-N
XLogP5.84
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

CID 10367486
CID 10367486
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44326751
Benzo[d]isoxazole-3-carboxylic acid {4-[4-(6-fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-methyl-amide
CID 9981993
1-[4-(5-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]-2-[(4-methyl-2-quinolinyl)thio]ethanone
CID 2241612
6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 11795165
US10745401, Example 126
CID 146641139
1-(4-(5-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)-2-(quinolin-2-ylthio)ethanone
CID 984844
2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
3-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9801783
6-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9892426
6-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19063084

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 1285688) is 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZDMJBXLIZJCZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S2/c1-16-17(2)38-26-24(16)27(35)33(20-6-4-3-5-7-20)28(30-26)37-15-23(34)32-12-10-18(11-13-32)25-21-14-19(29)8-9-22(21)36-31-25/h3-9,14,18H,10-13,15H2,1-2H3.
What are the key properties of 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 548.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1285688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).