ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

C18H22N2O5S — CID 2792868

IUPACethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3
InChIInChI=1S/C18H22N2O5S/c1-4-24-17(22)10(3)20-14(18(23)25-5-2)19-15-13(16(20)21)11-8-6-7-9-12(11)26-15/h10H,4-9H2,1-3H3
InChIKeyRIZVEGIITHUUPF-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.64
Rot. Bonds5

About ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 2792868) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID2792868
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3
InChIInChI=1S/C18H22N2O5S/c1-4-24-17(22)10(3)20-14(18(23)25-5-2)19-15-13(16(20)21)11-8-6-7-9-12(11)26-15/h10H,4-9H2,1-3H3
InChIKeyRIZVEGIITHUUPF-UHFFFAOYSA-N
XLogP2.64
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mls000757023
CID 329038
ethyl 12-oxo-1,2,3,4,7,9,10,12-octahydro-8H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidine-7-carboxylate
CID 2830700
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(4-morpholinylmethyl)-
CID 210054
ethyl 2-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 801055
3-(2-hydroxyethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2793577
3-allyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1123742
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
3-Methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 649357
(4-Oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 772904
2-(morpholinomethyl)-6,7,8,9-tetrahydro-5H-benzo[4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5-one
CID 1306673
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2529898
cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoate
CID 2790933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 2792868) is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3.
What is the InChIKey of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is RIZVEGIITHUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-4-24-17(22)10(3)20-14(18(23)25-5-2)19-15-13(16(20)21)11-8-6-7-9-12(11)26-15/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 2792868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).