[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

C22H24N2O3S — CID 7747482

IUPAC[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)O[C@@H]3CCC[C@@H](C)C3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-14-7-6-10-17(11-14)27-18(25)12-24-13-23-21-20(22(24)26)19(15(2)28-21)16-8-4-3-5-9-16/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyVWAKKKKJCHRNOH-RHSMWYFYSA-N
MW396.51 g/mol
LogP4.56
Rot. Bonds4

About [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7747482) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7747482
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)O[C@@H]3CCC[C@@H](C)C3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-14-7-6-10-17(11-14)27-18(25)12-24-13-23-21-20(22(24)26)19(15(2)28-21)16-8-4-3-5-9-16/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyVWAKKKKJCHRNOH-RHSMWYFYSA-N
XLogP4.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 7747531
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747
[(1S,3S)-3-methylcyclohexyl] 2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747432
[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484
6-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456771
[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
[(1R,3R)-3-methylcyclohexyl] 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747461
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 7456738
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 7747482) is [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)O[C@@H]3CCC[C@@H](C)C3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is VWAKKKKJCHRNOH-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14-7-6-10-17(11-14)27-18(25)12-24-13-23-21-20(22(24)26)19(15(2)28-21)16-8-4-3-5-9-16/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 396.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7747482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).