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

C18H18N2O5S2 — CID 2229277

IUPACethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1
InChIInChI=1S/C18H18N2O5S2/c1-3-24-15(22)8-12(21)10-26-18-19-16-14(7-11(2)27-16)17(23)20(18)9-13-5-4-6-25-13/h4-7H,3,8-10H2,1-2H3
InChIKeyBDCNQWTVMGCARM-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.02
Rot. Bonds8

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

ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate (PubChem CID 2229277) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
PubChem CID2229277
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Nameethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1
InChIInChI=1S/C18H18N2O5S2/c1-3-24-15(22)8-12(21)10-26-18-19-16-14(7-11(2)27-16)17(23)20(18)9-13-5-4-6-25-13/h4-7H,3,8-10H2,1-2H3
InChIKeyBDCNQWTVMGCARM-UHFFFAOYSA-N
XLogP3.02
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.02
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-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate (CID 2229277) is ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1.
What is the InChIKey of ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
The InChIKey is BDCNQWTVMGCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-3-24-15(22)8-12(21)10-26-18-19-16-14(7-11(2)27-16)17(23)20(18)9-13-5-4-6-25-13/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate?
ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate has a molecular weight of 406.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 2229277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).