2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C19H19ClN2O4S — CID 4998804

IUPAC2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOCCOC(=O)C(C)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C19H19ClN2O4S/c1-3-25-8-9-26-19(24)12(2)22-11-21-17-16(18(22)23)15(10-27-17)13-4-6-14(20)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyYXIHEPDKZWXKIZ-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.92
Rot. Bonds7

About 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 4998804) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID4998804
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCOCCOC(=O)C(C)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C19H19ClN2O4S/c1-3-25-8-9-26-19(24)12(2)22-11-21-17-16(18(22)23)15(10-27-17)13-4-6-14(20)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyYXIHEPDKZWXKIZ-UHFFFAOYSA-N
XLogP3.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate 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

2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 992376
methyl 2-[4-oxo-5-(4-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4176515
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
ethyl 2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 44636660

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 4998804) is 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCOCCOC(=O)C(C)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is YXIHEPDKZWXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-25-8-9-26-19(24)12(2)22-11-21-17-16(18(22)23)15(10-27-17)13-4-6-14(20)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 406.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 4998804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).