methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

C18H20N2O4S2 — CID 3245247

IUPACmethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C18H20N2O4S2/c1-4-24-13-7-5-12(6-8-13)20-16(21)15-14(9-10-25-15)19-18(20)26-11(2)17(22)23-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVPLDJDBUKMWYRK-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 3245247) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID3245247
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Namemethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C18H20N2O4S2/c1-4-24-13-7-5-12(6-8-13)20-16(21)15-14(9-10-25-15)19-18(20)26-11(2)17(22)23-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVPLDJDBUKMWYRK-UHFFFAOYSA-N
XLogP2.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (CID 3245247) is methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is CCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is VPLDJDBUKMWYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-4-24-13-7-5-12(6-8-13)20-16(21)15-14(9-10-25-15)19-18(20)26-11(2)17(22)23-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 392.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 3245247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).