ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate

C19H20N2O5S2 — CID 6488808

IUPACethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(CC)cc2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H20N2O5S2/c1-3-14-9-15-17(28-14)20-19(27-11-12(22)8-16(23)25-4-2)21(18(15)24)10-13-6-5-7-26-13/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyCLQATROTFGBUBP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.28
Rot. Bonds9

About ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate

ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate (PubChem CID 6488808) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
PubChem CID6488808
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Nameethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(CC)cc2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H20N2O5S2/c1-3-14-9-15-17(28-14)20-19(27-11-12(22)8-16(23)25-4-2)21(18(15)24)10-13-6-5-7-26-13/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyCLQATROTFGBUBP-UHFFFAOYSA-N
XLogP3.28
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate (CID 6488808) is ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2sc(CC)cc2c(=O)n1Cc1ccco1.
What is the InChIKey of ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The InChIKey is CLQATROTFGBUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-3-14-9-15-17(28-14)20-19(27-11-12(22)8-16(23)25-4-2)21(18(15)24)10-13-6-5-7-26-13/h5-7,9H,3-4,8,10-11H2,1-2H3.
What are the key properties of ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate has a molecular weight of 420.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 6488808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).