methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H22N2O5S — CID 3412984

IUPACmethyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C18H22N2O5S/c1-10-13-15(26-14(10)18(23)24-3)19-9-20(16(13)21)11(2)17(22)25-12-7-5-4-6-8-12/h9,11-12H,4-8H2,1-3H3
InChIKeyQGQUIUJIVIPBCG-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3412984) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3412984
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C18H22N2O5S/c1-10-13-15(26-14(10)18(23)24-3)19-9-20(16(13)21)11(2)17(22)25-12-7-5-4-6-8-12/h9,11-12H,4-8H2,1-3H3
InChIKeyQGQUIUJIVIPBCG-UHFFFAOYSA-N
XLogP2.99
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

cyclohexyl 3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638316
cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 733684
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408663
ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
methyl 3-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710423
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5047752
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659825
ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 3412984) is methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C.
What is the InChIKey of methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QGQUIUJIVIPBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10-13-15(26-14(10)18(23)24-3)19-9-20(16(13)21)11(2)17(22)25-12-7-5-4-6-8-12/h9,11-12H,4-8H2,1-3H3.
What are the key properties of methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3412984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).