propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C18H20N2O4S2 — CID 1242269

IUPACpropan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCc1sc2nc(SCC(=O)OC(C)C)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C18H20N2O4S2/c1-10(2)24-14(21)9-25-18-19-16-15(11(3)12(4)26-16)17(22)20(18)8-13-6-5-7-23-13/h5-7,10H,8-9H2,1-4H3
InChIKeyLKUSXKGQYXNHLQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds6

About propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 1242269) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID1242269
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Namepropan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCc1sc2nc(SCC(=O)OC(C)C)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C18H20N2O4S2/c1-10(2)24-14(21)9-25-18-19-16-15(11(3)12(4)26-16)17(22)20(18)8-13-6-5-7-23-13/h5-7,10H,8-9H2,1-4H3
InChIKeyLKUSXKGQYXNHLQ-UHFFFAOYSA-N
XLogP3.76
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 1242269) is propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is Cc1sc2nc(SCC(=O)OC(C)C)n(Cc3ccco3)c(=O)c2c1C.
What is the InChIKey of propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is LKUSXKGQYXNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-10(2)24-14(21)9-25-18-19-16-15(11(3)12(4)26-16)17(22)20(18)8-13-6-5-7-23-13/h5-7,10H,8-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 392.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 1242269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).