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

C19H26N2O5S — CID 110659825

IUPACbutan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(C)OC(=O)c1sc2ncn(C(C)C(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C19H26N2O5S/c1-7-11(4)26-19(24)15-12(5)14-16(27-15)20-9-21(17(14)22)13(6)18(23)25-8-10(2)3/h9-11,13H,7-8H2,1-6H3
InChIKeySREMLLYVYVWPJJ-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.48
Rot. Bonds7

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

butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 110659825) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID110659825
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Namebutan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(C)OC(=O)c1sc2ncn(C(C)C(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C19H26N2O5S/c1-7-11(4)26-19(24)15-12(5)14-16(27-15)20-9-21(17(14)22)13(6)18(23)25-8-10(2)3/h9-11,13H,7-8H2,1-6H3
InChIKeySREMLLYVYVWPJJ-UHFFFAOYSA-N
XLogP3.48
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
butan-2-yl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659820
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5047752
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3412984

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 110659825) is butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCC(C)OC(=O)c1sc2ncn(C(C)C(=O)OCC(C)C)c(=O)c2c1C.
What is the InChIKey of butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SREMLLYVYVWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-7-11(4)26-19(24)15-12(5)14-16(27-15)20-9-21(17(14)22)13(6)18(23)25-8-10(2)3/h9-11,13H,7-8H2,1-6H3.
What are the key properties of butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 110659825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).