ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H22N2O7S2 — CID 4167996

IUPACethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C21H22N2O7S2/c1-4-28-15(25)9-13(24)11-31-21-22-18-16(12(3)17(32-18)20(27)29-5-2)19(26)23(21)10-14-7-6-8-30-14/h6-8H,4-5,9-11H2,1-3H3
InChIKeyLOOHFUHDGQZYLO-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.20
Rot. Bonds10

About ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4167996) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4167996
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Nameethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C21H22N2O7S2/c1-4-28-15(25)9-13(24)11-31-21-22-18-16(12(3)17(32-18)20(27)29-5-2)19(26)23(21)10-14-7-6-8-30-14/h6-8H,4-5,9-11H2,1-3H3
InChIKeyLOOHFUHDGQZYLO-UHFFFAOYSA-N
XLogP3.20
TPSA117.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate 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 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4167996) is ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)CC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccco1.
What is the InChIKey of ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LOOHFUHDGQZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-4-28-15(25)9-13(24)11-31-21-22-18-16(12(3)17(32-18)20(27)29-5-2)19(26)23(21)10-14-7-6-8-30-14/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4167996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).