butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C21H24N2O4S — CID 5192021

IUPACbutyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCCCOC(=O)C(C)n1cnc2scc(-c3ccc(OCC)cc3)c2c1=O
InChIInChI=1S/C21H24N2O4S/c1-4-6-11-27-21(25)14(3)23-13-22-19-18(20(23)24)17(12-28-19)15-7-9-16(10-8-15)26-5-2/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyJEJWQPAUOMYCLO-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.43
Rot. Bonds8

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

butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 5192021) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namebutyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID5192021
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namebutyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCCCCOC(=O)C(C)n1cnc2scc(-c3ccc(OCC)cc3)c2c1=O
InChIInChI=1S/C21H24N2O4S/c1-4-6-11-27-21(25)14(3)23-13-22-19-18(20(23)24)17(12-28-19)15-7-9-16(10-8-15)26-5-2/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyJEJWQPAUOMYCLO-UHFFFAOYSA-N
XLogP4.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
methyl 2-[4-oxo-5-(4-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4176515
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 5192021) is butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is CCCCOC(=O)C(C)n1cnc2scc(-c3ccc(OCC)cc3)c2c1=O.
What is the InChIKey of butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is JEJWQPAUOMYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-6-11-27-21(25)14(3)23-13-22-19-18(20(23)24)17(12-28-19)15-7-9-16(10-8-15)26-5-2/h7-10,12-14H,4-6,11H2,1-3H3.
What are the key properties of butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 400.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 5192021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).