ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate

C18H17N3O6S — CID 2371018

IUPACethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O6S/c1-3-27-12(23)8-11(22)15-14(19)13-16(24)20-18(25)21(17(13)28-15)9-4-6-10(26-2)7-5-9/h4-7H,3,8,19H2,1-2H3,(H,20,24,25)
InChIKeyQOVKAUABXULPQJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.47
Rot. Bonds6

About ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate

ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate (PubChem CID 2371018) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate
PubChem CID2371018
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O6S/c1-3-27-12(23)8-11(22)15-14(19)13-16(24)20-18(25)21(17(13)28-15)9-4-6-10(26-2)7-5-9/h4-7H,3,8,19H2,1-2H3,(H,20,24,25)
InChIKeyQOVKAUABXULPQJ-UHFFFAOYSA-N
XLogP1.47
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate 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 ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate (CID 2371018) is ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The InChIKey is QOVKAUABXULPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-3-27-12(23)8-11(22)15-14(19)13-16(24)20-18(25)21(17(13)28-15)9-4-6-10(26-2)7-5-9/h4-7H,3,8,19H2,1-2H3,(H,20,24,25).
What are the key properties of ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate?
ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate has a molecular weight of 403.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-amino-1-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]-3-oxopropanoate is sourced from PubChem (CID 2371018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).