ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C16H20N2O5S — CID 1188995

IUPACethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O5S/c1-5-22-16(21)13-10(4)12-14(24-13)17-8-18(15(12)20)6-11(19)23-7-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyAKDMFVXBUBWQSE-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.14
Rot. Bonds6

About ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1188995) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1188995
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)OCC(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O5S/c1-5-22-16(21)13-10(4)12-14(24-13)17-8-18(15(12)20)6-11(19)23-7-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyAKDMFVXBUBWQSE-UHFFFAOYSA-N
XLogP2.14
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

butan-2-yl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659820
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40883855
ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 78765364
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8809490
2-methylpropyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883524

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1188995) is ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)OCC(C)C)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AKDMFVXBUBWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-5-22-16(21)13-10(4)12-14(24-13)17-8-18(15(12)20)6-11(19)23-7-9(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.14, 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-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1188995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).