[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

C21H21FN2O3S — CID 7747484

IUPAC[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESC[C@@H]1CCC[C@H](OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1
InChIInChI=1S/C21H21FN2O3S/c1-13-3-2-4-16(9-13)27-18(25)10-24-12-23-20-19(21(24)26)17(11-28-20)14-5-7-15(22)8-6-14/h5-8,11-13,16H,2-4,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyWUNWNQYOEPUTMN-CJNGLKHVSA-N
MW400.48 g/mol
LogP4.39
Rot. Bonds4

About [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 7747484) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID7747484
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESC[C@@H]1CCC[C@H](OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1
InChIInChI=1S/C21H21FN2O3S/c1-13-3-2-4-16(9-13)27-18(25)10-24-12-23-20-19(21(24)26)17(11-28-20)14-5-7-15(22)8-6-14/h5-8,11-13,16H,2-4,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyWUNWNQYOEPUTMN-CJNGLKHVSA-N
XLogP4.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404934
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
N-(2,3-dimethylcyclohexyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195140
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747482
[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7984407
[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 7747531
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
[(1S,3S)-3-methylcyclohexyl] 2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747432

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 7747484) is [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is C[C@@H]1CCC[C@H](OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is WUNWNQYOEPUTMN-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-3-2-4-16(9-13)27-18(25)10-24-12-23-20-19(21(24)26)17(11-28-20)14-5-7-15(22)8-6-14/h5-8,11-13,16H,2-4,9-10H2,1H3/t13-,16+/m1/s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7747484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).