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

C17H22N2O5S — CID 1167123

IUPACethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn([C@H](C)C(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C17H22N2O5S/c1-6-23-17(22)13-10(4)12-14(25-13)18-8-19(15(12)20)11(5)16(21)24-7-9(2)3/h8-9,11H,6-7H2,1-5H3/t11-/m1/s1
InChIKeyBOQTYESCVIONJQ-LLVKDONJSA-N
MW366.44 g/mol
LogP2.70
Rot. Bonds6

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

ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1167123) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1167123
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nameethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn([C@H](C)C(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C17H22N2O5S/c1-6-23-17(22)13-10(4)12-14(25-13)18-8-19(15(12)20)11(5)16(21)24-7-9(2)3/h8-9,11H,6-7H2,1-5H3/t11-/m1/s1
InChIKeyBOQTYESCVIONJQ-LLVKDONJSA-N
XLogP2.70
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659825
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5047752
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40883855
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1167123) is ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn([C@H](C)C(=O)OCC(C)C)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BOQTYESCVIONJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-6-23-17(22)13-10(4)12-14(25-13)18-8-19(15(12)20)11(5)16(21)24-7-9(2)3/h8-9,11H,6-7H2,1-5H3/t11-/m1/s1.
What are the key properties of ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1167123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).